added reference for sci
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@article{BenErn-PhysRev-1969,
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Author = {Charles F. Bender and Ernest R. Davidson},
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Doi = {10.1103/physrev.183.23},
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Journal = {Phys. Rev.},
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Month = {jul},
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Number = {1},
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||||
Pages = {23--30},
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||||
Publisher = {American Physical Society ({APS})},
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||||
Title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
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Url = {http://dx.doi.org/10.1103/PhysRev.183.23},
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Volume = {183},
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Year = 1969,
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Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRev.183.23},
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Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrev.183.23}}
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@article{WhiHac-JCP-1969,
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Author = {J. L. Whitten and Melvyn Hackmeyer},
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Doi = {10.1063/1.1671985},
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Journal = {J. Chem. Phys.},
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Month = {dec},
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Number = {12},
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||||
Pages = {5584--5596},
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||||
Publisher = {{AIP} Publishing},
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||||
Title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The {CI} Formulation and Studies of Formaldehyde},
|
||||
Url = {https://doi.org/10.1063%2F1.1671985},
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Volume = {51},
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||||
Year = 1969,
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||||
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.1671985},
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Bdsk-Url-2 = {https://doi.org/10.1063/1.1671985}}
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@article{HurMalRan-1973,
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Author = {B. Huron and J. P. Malrieu and P. Rancurel},
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Doi = {10.1063/1.1679199},
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Journal = {J. Chem. Phys.},
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Month = {jun},
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Number = {12},
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||||
Pages = {5745--5759},
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||||
Publisher = {{AIP} Publishing},
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||||
Title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions},
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||||
Url = {https://doi.org/10.1063%2F1.1679199},
|
||||
Volume = {58},
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Year = 1973,
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||||
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.1679199},
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Bdsk-Url-2 = {https://doi.org/10.1063/1.1679199}}
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@article{ShBuPeyChemPhys78,
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Author = {Shih, Sk and Butscher, W ans Buenker, Rj and Peyerimhoff, Sd},
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Doi = {{10.1016/0301-0104(78)85076-9}},
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Issn = {{0301-0104}},
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||||
Journal = {{Chemical Physics}},
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||||
Journal-Iso = {{Chem. Phys.}},
|
||||
Number = {{1-2}},
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||||
Number-Of-Cited-References = {{37}},
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||||
Pages = {{241-252}},
|
||||
Publisher = {{Elsevier Science Bv}},
|
||||
Title = {{Calculation of vertical electronic-spectrum of nitrogen molecule using mrd-ci method}},
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||||
Type = {{aRTICLE}},
|
||||
Volume = {{29}},
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||||
Year = {{1978}},
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||||
Bdsk-Url-1 = {https://doi.org/10.1016/0301-0104(78)85076-9%7D}}
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||||
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||||
@article{BuePeyButMolPhys78,
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Author = {Buenker, Rj and Peyerimhoff, Sd and Butscher, W},
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||||
Doi = {{10.1080/00268977800100581}},
|
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Issn = {{0026-8976}},
|
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Journal = {{Molecular Physics}},
|
||||
Journal-Iso = {{Mol. Phys.}},
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||||
Number = {{3}},
|
||||
Pages = {{771-791}},
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||||
Publisher = {{TAYLOR \& FRANCIS LTD}},
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||||
Title = {{ Applicability of multi-reference double-excitation ci (mrd-ci) method to calculation of electronic wavefunctions and comparison with related techniques}},
|
||||
Volume = {{35}},
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||||
Year = {{1978}},
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||||
Bdsk-Url-1 = {https://doi.org/10.1080/00268977800100581%7D}}
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||||
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||||
@article{EvaDauMal-ChemPhys-83,
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||||
Author = {Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu},
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||||
Doi = {10.1016/0301-0104(83)85011-3},
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||||
Journal = {Chemical Physics},
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||||
Month = {feb},
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||||
Number = {1},
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||||
Pages = {91--102},
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||||
Publisher = {Elsevier {BV}},
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||||
Title = {Convergence of an improved {CIPSI} algorithm},
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||||
Url = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
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Volume = {75},
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||||
Year = 1983,
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||||
Bdsk-Url-1 = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
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Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(83)85011-3}}
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||||
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||||
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||||
@article{Cim-JCP-1985,
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||||
Author = {Cimiraglia, Renzo},
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Date-Added = {2018-12-01 13:44:03 +0100},
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Date-Modified = {2018-12-01 13:44:03 +0100},
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Doi = {10.1063/1.449362},
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File = {1%2E449362.pdf:/home/scemama/Dropbox/Zotero/storage/52SWQQR4/1%2E449362.pdf:application/pdf;1.449362.pdf:/home/scemama/Dropbox/Zotero/storage/E6WCUH8T/1.449362.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/HLPRZTEI/1.html:text/html},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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Language = {en},
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||||
Month = aug,
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||||
Number = {4},
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||||
Pages = {1746--1749},
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||||
Shorttitle = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques},
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||||
Title = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques: {An} improvement to the {CIPSI} algorithm},
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||||
Url = {http://aip.scitation.org/doi/10.1063/1.449362},
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||||
Urldate = {2017-11-14},
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Volume = {83},
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||||
Year = {1985},
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||||
Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.449362},
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Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.449362}}
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@article{Cim-JCC-1987,
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Author = {Cimiraglia, Renzo and Persico, Maurizio},
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Date-Added = {2018-12-01 13:44:08 +0100},
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Date-Modified = {2018-12-01 13:44:08 +0100},
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||||
File = {28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:/home/scemama/Dropbox/Zotero/storage/4L9PPHEJ/28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:application/pdf;540080105_ftp.pdf:/home/scemama/Dropbox/Zotero/storage/MZIFQQ9W/540080105_ftp.pdf:application/pdf},
|
||||
Journal = {J. Comput. Chem.},
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||||
Number = {1},
|
||||
Pages = {39--47},
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||||
Shorttitle = {Recent advances in multireference second order perturbation {CI}},
|
||||
Title = {Recent advances in multireference second order perturbation {CI}: {The} {CIPSI} method revisited},
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Volume = {8},
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||||
Year = {1987}}
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@article{IllRubRic-JCP-88,
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Author = {Illas, F. and Rubio, J. and Ricart, J. M.},
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||||
Date-Added = {2018-12-01 13:44:13 +0100},
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Date-Modified = {2018-12-01 13:44:13 +0100},
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||||
Doi = {10.1063/1.455405},
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File = {1.455405.pdf:/home/scemama/Dropbox/Zotero/storage/DYD93IM9/1.455405.pdf:application/pdf},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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||||
Language = {en},
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||||
Month = nov,
|
||||
Number = {10},
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||||
Pages = {6376--6384},
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||||
Title = {Approximate natural orbitals and the convergence of a second order multireference many-body perturbation theory ({CIPSI}) algorithm},
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||||
Url = {http://aip.scitation.org/doi/10.1063/1.455405},
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Urldate = {2017-11-14},
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Volume = {89},
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||||
Year = {1988},
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Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.455405},
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Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.455405}}
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@article{PovRubIll-TCA-92,
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||||
Author = {Povill, A. and Rubio, J. and Illas, F.},
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Date-Added = {2018-12-01 13:44:18 +0100},
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Date-Modified = {2018-12-01 13:44:18 +0100},
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Doi = {10.1007/BF01113255},
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File = {BF01113255.pdf:/home/scemama/Dropbox/Zotero/storage/TH3IVJUP/BF01113255.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/M8KP3TSQ/BF01113255.html:text/html},
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||||
Journal = {Theor. Chem. Acc.},
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Number = {3},
|
||||
Pages = {229--238},
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||||
Title = {Treating large intermediate spaces in the {CIPSI} method through a direct selected {CI} algorithm},
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Volume = {82},
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||||
Year = {1992},
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||||
Bdsk-Url-1 = {https://doi.org/10.1007/BF01113255}}
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@article{BunCarRam-JCP-06,
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Author = {Bunge, Carlos F. and Carb{\'o}-Dorca, Ramon},
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||||
Date-Added = {2018-12-01 13:44:28 +0100},
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Date-Modified = {2018-12-01 13:44:28 +0100},
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||||
Doi = {10.1063/1.2207621},
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File = {Snapshot:/home/scemama/Dropbox/Zotero/storage/SB8DJGT3/1.html:text/html},
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Issn = {0021-9606},
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||||
Journal = {J. Chem. Phys.},
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||||
Month = jul,
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||||
Number = {1},
|
||||
Pages = {014108},
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||||
Title = {Select-divide-and-conquer method for large-scale configuration interaction},
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||||
Url = {http://aip.scitation.org/doi/abs/10.1063/1.2207621},
|
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Urldate = {2017-11-17},
|
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Volume = {125},
|
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Year = {2006},
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Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.2207621},
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Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2207621}}
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@article{AbrSheDav-CPL-05,
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Author = {Abrams, Micah L. and Sherrill, C. David},
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Date-Added = {2018-12-01 13:44:23 +0100},
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Date-Modified = {2018-12-01 13:44:23 +0100},
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Doi = {10.1016/j.cplett.2005.06.107},
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Journal = {Chem. Phys. Lett.},
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Month = {Aug},
|
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Number = {1-3},
|
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Pages = {121--124},
|
||||
Publisher = {Elsevier BV},
|
||||
Title = {Important configurations in configuration interaction and coupled-cluster wave functions},
|
||||
Url = {http://dx.doi.org/10.1016/j.cplett.2005.06.107},
|
||||
Volume = {412},
|
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Year = {2005},
|
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Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}}
|
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|
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|
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@article{MusEngels-JCC-06,
|
||||
Author = {Musch, Patrick and Engels, Bernd},
|
||||
Journal = {{Journal of Computational Chemistry}},
|
||||
Number = {{10}},
|
||||
Year = {{2006}}
|
||||
}
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@article{BytRue-CP-09,
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||||
Author = {Laimutis Bytautas and Klaus Ruedenberg},
|
||||
Doi = {10.1016/j.chemphys.2008.11.021},
|
||||
Journal = {Chemical Physics},
|
||||
Month = {feb},
|
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Number = {1-3},
|
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Pages = {64--75},
|
||||
Publisher = {Elsevier {BV}},
|
||||
Title = {A priori identification of configurational deadwood},
|
||||
Url = {https://doi.org/10.1016%2Fj.chemphys.2008.11.021},
|
||||
Volume = {356},
|
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Year = 2009,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1016%2Fj.chemphys.2008.11.021},
|
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Bdsk-Url-2 = {https://doi.org/10.1016/j.chemphys.2008.11.021}}
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@article{GinSceCaf-CJC-13,
|
||||
Author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
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Date-Added = {2018-11-29 14:22:53 +0100},
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Date-Modified = {2018-11-29 14:22:53 +0100},
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Doi = {10.1139/cjc-2013-0017},
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Issn = {1480-3291},
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Journal = {Can. J. Chem.},
|
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Month = {Sep},
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Number = {9},
|
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Pages = {879--885},
|
||||
Publisher = {Canadian Science Publishing},
|
||||
Title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
|
||||
Url = {http://dx.doi.org/10.1139/cjc-2013-0017},
|
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Volume = {91},
|
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Year = {2013},
|
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Bdsk-Url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}}
|
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|
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@article{CafGinScemRam-JCTC-14,
|
||||
Author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
|
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Date-Added = {2018-11-29 14:22:40 +0100},
|
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Date-Modified = {2018-11-29 14:22:40 +0100},
|
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Doi = {10.1021/ct5004252},
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|
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|
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Month = {Dec},
|
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Number = {12},
|
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Pages = {5286--5296},
|
||||
Publisher = {American Chemical Society (ACS)},
|
||||
Title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl$_2$ Molecule},
|
||||
Url = {http://dx.doi.org/10.1021/ct5004252},
|
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Volume = {10},
|
||||
Year = {2014},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5004252}}
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@article{GinSceCaf-JCP-15,
|
||||
Author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
|
||||
Date-Added = {2018-11-29 14:22:53 +0100},
|
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Date-Modified = {2018-11-29 14:22:53 +0100},
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Doi = {10.1063/1.4905528},
|
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Issn = {1089-7690},
|
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Journal = {J. Chem. Phys.},
|
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Month = {Jan},
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Number = {4},
|
||||
Pages = {044115},
|
||||
Publisher = {AIP Publishing},
|
||||
Title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F$_2$ using selected configuration interaction trial wavefunctions},
|
||||
Url = {http://dx.doi.org/10.1063/1.4905528},
|
||||
Volume = {142},
|
||||
Year = {2015},
|
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Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4905528}}
|
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|
||||
@article{CafAplGinScem-arxiv-16,
|
||||
Author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
|
||||
Date-Added = {2019-02-14 10:41:06 +0100},
|
||||
Date-Modified = {2019-02-14 10:41:23 +0100},
|
||||
Doi = {10.1021/bk-2016-1234.ch002},
|
||||
Eprint = {arXiv:1607.06742},
|
||||
Title = {Using CIPSI nodes in diffusion Monte Carlo},
|
||||
Year = {2016},
|
||||
Bdsk-Url-1 = {https://dx.doi.org/10.1021/bk-2016-1234.ch002}}
|
||||
|
||||
@article{CafAplGinSce-JCP-16,
|
||||
Author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
|
||||
Date-Modified = {2019-02-14 10:41:27 +0100},
|
||||
Doi = {10.1063/1.4947093},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Month = {apr},
|
||||
Number = {15},
|
||||
Pages = {151103},
|
||||
Publisher = {{AIP} Publishing},
|
||||
Title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
|
||||
Url = {https://doi.org/10.1063%2F1.4947093},
|
||||
Volume = {144},
|
||||
Year = 2016,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.4947093},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1063/1.4947093}}
|
||||
|
||||
|
||||
@article{SchEva-JCP-16,
|
||||
Author = {Schriber, Jeffrey B. and Evangelista, Francesco A.},
|
||||
Date-Added = {2018-12-01 13:44:38 +0100},
|
||||
Date-Modified = {2018-12-01 13:44:38 +0100},
|
||||
Doi = {10.1063/1.4948308},
|
||||
File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/XR99ZTDH/Schriber and Evangelista - 2016 - Communication An adaptive configuration interacti.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/6KITP3BL/1.html:text/html},
|
||||
Issn = {0021-9606},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Month = apr,
|
||||
Number = {16},
|
||||
Pages = {161106},
|
||||
Shorttitle = {Communication},
|
||||
Title = {Communication: {An} adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy},
|
||||
Url = {http://aip.scitation.org/doi/abs/10.1063/1.4948308},
|
||||
Urldate = {2017-11-17},
|
||||
Volume = {144},
|
||||
Year = {2016},
|
||||
Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.4948308},
|
||||
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4948308}}
|
||||
|
||||
@article{LiuHofJCTC-16,
|
||||
Author = {Wenjian Liu and Mark R. Hoffmann},
|
||||
Doi = {10.1021/acs.jctc.5b01099},
|
||||
Journal = {J. Chem. Theory Comput.},
|
||||
Month = {jan},
|
||||
Number = {3},
|
||||
Pages = {1169--1178},
|
||||
Publisher = {American Chemical Society ({ACS})},
|
||||
Title = {{iCI}: Iterative {CI} toward full {CI}},
|
||||
Url = {https://doi.org/10.1021%2Facs.jctc.5b01099},
|
||||
Volume = {12},
|
||||
Year = 2016,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021%2Facs.jctc.5b01099},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1021/acs.jctc.5b01099}}
|
||||
|
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|
||||
@article{HolUmrSha-JCP-17,
|
||||
Author = {Holmes, Adam A. and Umrigar, C. J. and Sharma, Sandeep},
|
||||
Date-Added = {2018-12-01 13:35:29 +0100},
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Date-Modified = {2018-12-01 13:35:29 +0100},
|
||||
Doi = {10.1063/1.4998614},
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Issn = {1089-7690},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Month = {Oct},
|
||||
Number = {16},
|
||||
Pages = {164111},
|
||||
Publisher = {AIP Publishing},
|
||||
Title = {Excited states using semistochastic heat-bath configuration interaction},
|
||||
Url = {http://dx.doi.org/10.1063/1.4998614},
|
||||
Volume = {147},
|
||||
Year = {2017},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4998614}}
|
||||
|
||||
|
||||
@article{ShaHolJeaAlaUmr-JCTC-17,
|
||||
Author = {Sharma, Sandeep and Holmes, Adam A. and Jeanmairet, Guillaume and Alavi, Ali and Umrigar, C. J.},
|
||||
Date-Added = {2018-12-01 13:35:29 +0100},
|
||||
Date-Modified = {2018-12-01 13:35:29 +0100},
|
||||
Doi = {10.1021/acs.jctc.6b01028},
|
||||
Issn = {1549-9626},
|
||||
Journal = {J. Chem. Theory Comput.},
|
||||
Month = {Mar},
|
||||
Number = {4},
|
||||
Pages = {1595--1604},
|
||||
Publisher = {American Chemical Society (ACS)},
|
||||
Title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
|
||||
Url = {http://dx.doi.org/10.1021/acs.jctc.6b01028},
|
||||
Volume = {13},
|
||||
Year = {2017},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b01028}}
|
||||
|
||||
@article{HolUmrSha-JCP-17,
|
||||
Author = {Holmes, Adam A. and Umrigar, C. J. and Sharma, Sandeep},
|
||||
Date-Added = {2018-12-01 13:35:29 +0100},
|
||||
Date-Modified = {2018-12-01 13:35:29 +0100},
|
||||
Doi = {10.1063/1.4998614},
|
||||
Issn = {1089-7690},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Month = {Oct},
|
||||
Number = {16},
|
||||
Pages = {164111},
|
||||
Publisher = {AIP Publishing},
|
||||
Title = {Excited states using semistochastic heat-bath configuration interaction},
|
||||
Url = {http://dx.doi.org/10.1063/1.4998614},
|
||||
Volume = {147},
|
||||
Year = {2017},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4998614}}
|
||||
|
||||
@article{SchEva-JCTC-17,
|
||||
Author = {Schriber, Jeffrey B. and Evangelista, Francesco A.},
|
||||
Date-Modified = {2018-12-01 13:45:15 +0100},
|
||||
Doi = {10.1021/acs.jctc.7b00725},
|
||||
Journal = {J. Chem. Theory Comput.},
|
||||
Month = {Oct},
|
||||
Publisher = {American Chemical Society},
|
||||
Title = {{Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy}},
|
||||
Year = {2017},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00725}}
|
||||
|
||||
@article{PerCle-JCP-17,
|
||||
Author = {Per, Manolo C. and Cleland, Deidre M.},
|
||||
Date-Added = {2018-12-01 13:44:59 +0100},
|
||||
Date-Modified = {2018-12-01 13:44:59 +0100},
|
||||
Doi = {10.1063/1.4981527},
|
||||
Issn = {1089-7690},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Month = {Apr},
|
||||
Number = {16},
|
||||
Pages = {164101},
|
||||
Publisher = {AIP Publishing},
|
||||
Title = {Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo},
|
||||
Url = {http://dx.doi.org/10.1063/1.4981527},
|
||||
Volume = {146},
|
||||
Year = {2017},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4981527}}
|
||||
|
||||
|
||||
@article{OhtJun-JCP-17,
|
||||
Author = {Yuhki Ohtsuka and Jun-ya Hasegawa},
|
||||
Doi = {10.1063/1.4993214},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Month = {jul},
|
||||
Number = {3},
|
||||
Pages = {034102},
|
||||
Publisher = {{AIP} Publishing},
|
||||
Title = {Selected configuration interaction method using sampled first-order corrections to wave functions},
|
||||
Url = {https://doi.org/10.1063%2F1.4993214},
|
||||
Volume = {147},
|
||||
Year = 2017,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.4993214},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1063/1.4993214}}
|
||||
|
||||
|
||||
@article{Zim-JCP-17,
|
||||
Author = {Zimmerman, Paul M.},
|
||||
Date-Added = {2018-12-01 13:45:04 +0100},
|
||||
Date-Modified = {2018-12-01 13:45:04 +0100},
|
||||
Doi = {10.1063/1.4977727},
|
||||
Issn = {1089-7690},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Month = {Mar},
|
||||
Number = {10},
|
||||
Pages = {104102},
|
||||
Publisher = {AIP Publishing},
|
||||
Title = {Incremental full configuration interaction},
|
||||
Url = {http://dx.doi.org/10.1063/1.4977727},
|
||||
Volume = {146},
|
||||
Year = {2017},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4977727}}
|
||||
|
||||
@article{LiOttHolShaUmr-JCP-2018,
|
||||
Author = {J. Li and M. Otten and A. A. Holmes and S. Sharma and C. J. Umrigar},
|
||||
Date-Added = {2019-02-13 09:25:07 +0100},
|
||||
Date-Modified = {2019-02-13 09:26:03 +0100},
|
||||
Doi = {10.1063/1.5055390},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Pages = {214110},
|
||||
Title = {Fast semistochastic heat-bath configuration interaction},
|
||||
Volume = {149},
|
||||
Year = {2018},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063/1.5055390}}
|
||||
|
||||
|
||||
@article{ChiHolOttUmrShaZim-JPCA-18,
|
||||
Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
|
||||
Date-Added = {2018-12-01 13:35:29 +0100},
|
||||
Date-Modified = {2018-12-01 13:35:29 +0100},
|
||||
Doi = {10.1021/acs.jpca.8b01554},
|
||||
File = {/Users/loos/Zotero/storage/J96RZ7JP/Chien et al. - 2018 - Excited States of Methylene, Polyenes, and Ozone f.pdf},
|
||||
Issn = {1089-5639, 1520-5215},
|
||||
Journal = {J. Phys. Chem. A},
|
||||
Language = {en},
|
||||
Month = mar,
|
||||
Number = {10},
|
||||
Pages = {2714--2722},
|
||||
Title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}},
|
||||
Volume = {122},
|
||||
Year = {2018},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}}
|
||||
|
||||
@article{SceBenJacCafLoo-JCP-18,
|
||||
Author = {Anthony Scemama and Anouar Benali and Denis Jacquemin and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
|
||||
Date-Modified = {2018-11-29 13:30:28 +0100},
|
||||
Doi = {10.1063/1.5041327},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Month = {jul},
|
||||
Number = {3},
|
||||
Pages = {034108},
|
||||
Publisher = {{AIP} Publishing},
|
||||
Title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes},
|
||||
Url = {https://doi.org/10.1063%2F1.5041327},
|
||||
Volume = {149},
|
||||
Year = 2018,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.5041327},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1063/1.5041327}}
|
||||
|
||||
|
||||
@article{LooSceBloGarCafJac-JCTC-18,
|
||||
Author = {Pierre-Fran{\c{c}}ois Loos and Anthony Scemama and Aymeric Blondel and Yann Garniron and Michel Caffarel and Denis Jacquemin},
|
||||
Date-Modified = {2019-02-05 11:23:26 +0100},
|
||||
Doi = {10.1021/acs.jctc.8b00406},
|
||||
Journal = {J. Chem. Theory Comput.},
|
||||
Month = {jul},
|
||||
Number = {8},
|
||||
Pages = {4360--4379},
|
||||
Publisher = {American Chemical Society ({ACS})},
|
||||
Title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks},
|
||||
Url = {https://doi.org/10.1021%2Facs.jctc.8b00406},
|
||||
Volume = {14},
|
||||
Year = 2018,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021%2Facs.jctc.8b00406},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1021/acs.jctc.8b00406}}
|
||||
|
||||
@article{GarSceGinCaffLoo-JCP-18,
|
||||
Author = {Y. Garniron and A. Scemama and E. Giner and M. Caffarel and P. F. Loos},
|
||||
Date-Added = {2018-11-29 14:23:11 +0100},
|
||||
Date-Modified = {2018-11-29 14:23:11 +0100},
|
||||
Doi = {10.1063/1.5044503},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Pages = {064103},
|
||||
Title = {Selected Configuration Interaction Dressed by Perturbation},
|
||||
Volume = {149},
|
||||
Year = {2018},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063/1.5044503}}
|
||||
|
||||
@article{SceGarCafLoo-JCTC-18,
|
||||
Author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos},
|
||||
Date-Added = {2018-11-29 13:30:19 +0100},
|
||||
Date-Modified = {2018-11-29 13:30:23 +0100},
|
||||
Doi = {10.1021/acs.jctc.7b01250},
|
||||
Journal = {J. Chem. Theory Comput.},
|
||||
Pages = {1395},
|
||||
Title = {Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS},
|
||||
Volume = {14},
|
||||
Year = {2018},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01250}}
|
||||
|
||||
|
||||
@article{GarGinMalSce-JCP-16,
|
||||
Author = {Yann Garniron and Emmanuel Giner and Jean-Paul Malrieu and Anthony Scemama},
|
||||
Doi = {10.1063/1.4980034},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Month = {apr},
|
||||
Number = {15},
|
||||
Pages = {154107},
|
||||
Publisher = {{AIP} Publishing},
|
||||
Title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
|
||||
Url = {https://doi.org/10.1063%2F1.4980034},
|
||||
Volume = {146},
|
||||
Year = 2017,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.4980034},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1063/1.4980034}}
|
||||
|
||||
|
||||
@article{LooBogSceCafJac-JCTC-19,
|
||||
Author = {P. F. Loos and M. Boggio-Pasqua and A. Scemama and M. Caffarel and D. Jacquemin},
|
||||
Date-Added = {2019-02-05 09:37:37 +0100},
|
||||
Date-Modified = {2019-02-05 09:37:37 +0100},
|
||||
Doi = {10.1021/acs.jctc.8b01205},
|
||||
Journal = {J. Chem. Theory Comput.},
|
||||
Pages = {in press},
|
||||
Title = {Reference energies for double excitations},
|
||||
Volume = {15},
|
||||
Year = {2019},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}}
|
||||
|
||||
@ -18,7 +18,7 @@
|
||||
\providecommand\HyField@AuxAddToCoFields[2]{}
|
||||
\citation{alex_thom,piotr}
|
||||
\citation{scuseria}
|
||||
\citation{Bender_1969,Whitten_1969,Huron_1973,ShBuPeyChemPhys78,BuePeyButMolPhys78,Evangelisti_1983,Cimiraglia_1985,Cimiraglia_1987,Illas_1988,Povill_1992,EngHanLenCompChem01,Abrams_2005,Bunge_2006,MusEngelsJCC06,Bytautas_2009,Giner_2013,Caffarel_2014,Giner_2015,Garniron_2017b,Caffarel_2016a,Caffarel_2016b,Holmes_2016,Sharma_2017,Holmes_2017,Chien_2018,Scemama_2018a,Scemama_2018b,Loos_2018b,Garniron_2018,Evangelista_2014,Schriber_2016,Schriber_2017,Liu_2016,Per_2017,Ohtsuka_2017,Zimmerman_2017,Li_2018,Loos_2019}
|
||||
\citation{BenErn-PhysRev-1969,WhiHac-JCP-1969,HurMalRan-1973,ShBuPeyChemPhys78,BuePeyButMolPhys78,EvaDauMal-ChemPhys-83,Cim-JCP-1985,Cim-JCC-1987,IllRubRic-JCP-88,PovRubIll-TCA-92,BunCarRam-JCP-06,AbrSheDav-CPL-05,MusEngels-JCC-06,BytRue-CP-09,GinSceCaf-CJC-13,CafGinScemRam-JCTC-14,GinSceCaf-JCP-15,CafAplGinScem-arxiv-16,CafAplGinSce-JCP-16,SchEva-JCP-16,LiuHofJCTC-16,HolUmrSha-JCP-17,ShaHolJeaAlaUmr-JCTC-17,HolUmrSha-JCP-17,SchEva-JCTC-17,PerCle-JCP-17,OhtJun-JCP-17,Zim-JCP-17,LiOttHolShaUmr-JCP-2018,ChiHolOttUmrShaZim-JPCA-18,SceBenJacCafLoo-JCP-18,LooSceBloGarCafJac-JCTC-18,GarSceGinCaffLoo-JCP-18,SceGarCafLoo-JCTC-18,GarGinMalSce-JCP-16,LooBogSceCafJac-JCTC-19}
|
||||
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|
||||
\@writefile{toc}{\contentsline {title}{Mixing density functional theory and wave function theory for strong correlation: the best of both worlds}{1}{section*.2}}
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\@writefile{toc}{\contentsline {abstract}{Abstract}{1}{section*.1}}
|
||||
@ -41,10 +41,31 @@
|
||||
\citation{GinPraFerAssSavTou-JCP-18}
|
||||
\citation{GinPraFerAssSavTou-JCP-18}
|
||||
\bibdata{srDFT_SCNotes,srDFT_SC}
|
||||
\bibcite{GinPraFerAssSavTou-JCP-18}{{1}{2018}{{Giner\ \emph {et~al.}}}{{Giner, Pradines, Fert\'e, Assaraf, Savin,\ and\ Toulouse}}}
|
||||
\bibstyle{aipnum4-1}
|
||||
\citation{REVTEX41Control}
|
||||
\citation{aip41Control}
|
||||
\bibcite{BenErn-PhysRev-1969}{{1}{1969}{{Bender\ and\ Davidson}}{{}}}
|
||||
\bibcite{WhiHac-JCP-1969}{{2}{1969}{{Whitten\ and\ Hackmeyer}}{{}}}
|
||||
\bibcite{HurMalRan-1973}{{3}{1973}{{Huron, Malrieu,\ and\ Rancurel}}{{}}}
|
||||
\bibcite{EvaDauMal-ChemPhys-83}{{4}{1983}{{Evangelisti, Daudey,\ and\ Malrieu}}{{}}}
|
||||
\bibcite{Cim-JCP-1985}{{5}{1985}{{Cimiraglia}}{{}}}
|
||||
\bibcite{Cim-JCC-1987}{{6}{1987}{{Cimiraglia\ and\ Persico}}{{}}}
|
||||
\bibcite{IllRubRic-JCP-88}{{7}{1988}{{Illas, Rubio,\ and\ Ricart}}{{}}}
|
||||
\bibcite{PovRubIll-TCA-92}{{8}{1992}{{Povill, Rubio,\ and\ Illas}}{{}}}
|
||||
\bibcite{BunCarRam-JCP-06}{{9}{2006}{{Bunge\ and\ Carb{\'o}-Dorca}}{{}}}
|
||||
\bibcite{AbrSheDav-CPL-05}{{10}{2005}{{Abrams\ and\ Sherrill}}{{}}}
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
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|
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@ -57,19 +78,31 @@
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|
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|
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|
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|
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|
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
\newlabel{fig:N2_avtz}{{2}{4}{N$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one}{figure.2}{}}
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
@ -6,7 +6,7 @@
|
||||
%Control: page (0) single
|
||||
%Control: year (1) truncated
|
||||
%Control: production of eprint (0) enabled
|
||||
\begin{thebibliography}{1}%
|
||||
\begin{thebibliography}{34}%
|
||||
\makeatletter
|
||||
\providecommand \@ifxundefined [1]{%
|
||||
\@ifx{#1\undefined}
|
||||
@ -50,6 +50,332 @@
|
||||
\providecommand \BibitemShut [1]{\csname bibitem#1\endcsname}%
|
||||
\let\auto@bib@innerbib\@empty
|
||||
%</preamble>
|
||||
\bibitem [{\citenamefont {Bender}\ and\ \citenamefont
|
||||
{Davidson}(1969)}]{BenErn-PhysRev-1969}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {C.~F.}\ \bibnamefont
|
||||
{Bender}}\ and\ \bibinfo {author} {\bibfnamefont {E.~R.}\ \bibnamefont
|
||||
{Davidson}},\ }\href {\doibase 10.1103/physrev.183.23} {\bibfield {journal}
|
||||
{\bibinfo {journal} {Phys. Rev.}\ }\textbf {\bibinfo {volume} {183}},\
|
||||
\bibinfo {pages} {23} (\bibinfo {year} {1969})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Whitten}\ and\ \citenamefont
|
||||
{Hackmeyer}(1969)}]{WhiHac-JCP-1969}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~L.}\ \bibnamefont
|
||||
{Whitten}}\ and\ \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont
|
||||
{Hackmeyer}},\ }\href {\doibase 10.1063/1.1671985} {\bibfield {journal}
|
||||
{\bibinfo {journal} {J. Chem. Phys.}\ }\textbf {\bibinfo {volume} {51}},\
|
||||
\bibinfo {pages} {5584} (\bibinfo {year} {1969})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Huron}, \citenamefont {Malrieu},\ and\ \citenamefont
|
||||
{Rancurel}(1973)}]{HurMalRan-1973}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {B.}~\bibnamefont
|
||||
{Huron}}, \bibinfo {author} {\bibfnamefont {J.~P.}\ \bibnamefont {Malrieu}},
|
||||
\ and\ \bibinfo {author} {\bibfnamefont {P.}~\bibnamefont {Rancurel}},\
|
||||
}\href {\doibase 10.1063/1.1679199} {\bibfield {journal} {\bibinfo
|
||||
{journal} {J. Chem. Phys.}\ }\textbf {\bibinfo {volume} {58}},\ \bibinfo
|
||||
{pages} {5745} (\bibinfo {year} {1973})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Evangelisti}, \citenamefont {Daudey},\ and\
|
||||
\citenamefont {Malrieu}(1983)}]{EvaDauMal-ChemPhys-83}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {S.}~\bibnamefont
|
||||
{Evangelisti}}, \bibinfo {author} {\bibfnamefont {J.-P.}\ \bibnamefont
|
||||
{Daudey}}, \ and\ \bibinfo {author} {\bibfnamefont {J.-P.}\ \bibnamefont
|
||||
{Malrieu}},\ }\href {\doibase 10.1016/0301-0104(83)85011-3} {\bibfield
|
||||
{journal} {\bibinfo {journal} {Chemical Physics}\ }\textbf {\bibinfo
|
||||
{volume} {75}},\ \bibinfo {pages} {91} (\bibinfo {year} {1983})}\BibitemShut
|
||||
{NoStop}%
|
||||
\bibitem [{\citenamefont {Cimiraglia}(1985)}]{Cim-JCP-1985}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {R.}~\bibnamefont
|
||||
{Cimiraglia}},\ }\href {\doibase 10.1063/1.449362} {\bibfield {journal}
|
||||
{\bibinfo {journal} {J. Chem. Phys.}\ }\textbf {\bibinfo {volume} {83}},\
|
||||
\bibinfo {pages} {1746} (\bibinfo {year} {1985})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Cimiraglia}\ and\ \citenamefont
|
||||
{Persico}(1987)}]{Cim-JCC-1987}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {R.}~\bibnamefont
|
||||
{Cimiraglia}}\ and\ \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont
|
||||
{Persico}},\ }\href@noop {} {\bibfield {journal} {\bibinfo {journal} {J.
|
||||
Comput. Chem.}\ }\textbf {\bibinfo {volume} {8}},\ \bibinfo {pages} {39}
|
||||
(\bibinfo {year} {1987})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Illas}, \citenamefont {Rubio},\ and\ \citenamefont
|
||||
{Ricart}(1988)}]{IllRubRic-JCP-88}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {F.}~\bibnamefont
|
||||
{Illas}}, \bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {Rubio}}, \ and\
|
||||
\bibinfo {author} {\bibfnamefont {J.~M.}\ \bibnamefont {Ricart}},\ }\href
|
||||
{\doibase 10.1063/1.455405} {\bibfield {journal} {\bibinfo {journal} {J.
|
||||
Chem. Phys.}\ }\textbf {\bibinfo {volume} {89}},\ \bibinfo {pages} {6376}
|
||||
(\bibinfo {year} {1988})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Povill}, \citenamefont {Rubio},\ and\ \citenamefont
|
||||
{Illas}(1992)}]{PovRubIll-TCA-92}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {A.}~\bibnamefont
|
||||
{Povill}}, \bibinfo {author} {\bibfnamefont {J.}~\bibnamefont {Rubio}}, \
|
||||
and\ \bibinfo {author} {\bibfnamefont {F.}~\bibnamefont {Illas}},\ }\href
|
||||
{\doibase 10.1007/BF01113255} {\bibfield {journal} {\bibinfo {journal}
|
||||
{Theor. Chem. Acc.}\ }\textbf {\bibinfo {volume} {82}},\ \bibinfo {pages}
|
||||
{229} (\bibinfo {year} {1992})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Bunge}\ and\ \citenamefont
|
||||
{Carb{\'o}-Dorca}(2006)}]{BunCarRam-JCP-06}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {C.~F.}\ \bibnamefont
|
||||
{Bunge}}\ and\ \bibinfo {author} {\bibfnamefont {R.}~\bibnamefont
|
||||
{Carb{\'o}-Dorca}},\ }\href {\doibase 10.1063/1.2207621} {\bibfield
|
||||
{journal} {\bibinfo {journal} {J. Chem. Phys.}\ }\textbf {\bibinfo {volume}
|
||||
{125}},\ \bibinfo {pages} {014108} (\bibinfo {year} {2006})}\BibitemShut
|
||||
{NoStop}%
|
||||
\bibitem [{\citenamefont {Abrams}\ and\ \citenamefont
|
||||
{Sherrill}(2005)}]{AbrSheDav-CPL-05}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {M.~L.}\ \bibnamefont
|
||||
{Abrams}}\ and\ \bibinfo {author} {\bibfnamefont {C.~D.}\ \bibnamefont
|
||||
{Sherrill}},\ }\href {\doibase 10.1016/j.cplett.2005.06.107} {\bibfield
|
||||
{journal} {\bibinfo {journal} {Chem. Phys. Lett.}\ }\textbf {\bibinfo
|
||||
{volume} {412}},\ \bibinfo {pages} {121} (\bibinfo {year}
|
||||
{2005})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Musch}\ and\ \citenamefont
|
||||
{Engels}(2006)}]{MusEngels-JCC-06}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {P.}~\bibnamefont
|
||||
{Musch}}\ and\ \bibinfo {author} {\bibfnamefont {B.}~\bibnamefont {Engels}},\
|
||||
}\href@noop {} {\bibfield {journal} {\bibinfo {journal} {{Journal of
|
||||
Computational Chemistry}}\ } (\bibinfo {year} {{2006}})}\BibitemShut
|
||||
{NoStop}%
|
||||
\bibitem [{\citenamefont {Bytautas}\ and\ \citenamefont
|
||||
{Ruedenberg}(2009)}]{BytRue-CP-09}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {L.}~\bibnamefont
|
||||
{Bytautas}}\ and\ \bibinfo {author} {\bibfnamefont {K.}~\bibnamefont
|
||||
{Ruedenberg}},\ }\href {\doibase 10.1016/j.chemphys.2008.11.021} {\bibfield
|
||||
{journal} {\bibinfo {journal} {Chemical Physics}\ }\textbf {\bibinfo
|
||||
{volume} {356}},\ \bibinfo {pages} {64} (\bibinfo {year} {2009})}\BibitemShut
|
||||
{NoStop}%
|
||||
\bibitem [{\citenamefont {Giner}, \citenamefont {Scemama},\ and\ \citenamefont
|
||||
{Caffarel}(2013)}]{GinSceCaf-CJC-13}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {E.}~\bibnamefont
|
||||
{Giner}}, \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}}, \
|
||||
and\ \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Caffarel}},\ }\href
|
||||
{\doibase 10.1139/cjc-2013-0017} {\bibfield {journal} {\bibinfo {journal}
|
||||
{Can. J. Chem.}\ }\textbf {\bibinfo {volume} {91}},\ \bibinfo {pages} {879}
|
||||
(\bibinfo {year} {2013})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Caffarel}\ \emph {et~al.}(2014)\citenamefont
|
||||
{Caffarel}, \citenamefont {Giner}, \citenamefont {Scemama},\ and\
|
||||
\citenamefont {Ram{\'\i}rez-Sol{\'\i}s}}]{CafGinScemRam-JCTC-14}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {M.}~\bibnamefont
|
||||
{Caffarel}}, \bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {Giner}},
|
||||
\bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}}, \ and\
|
||||
\bibinfo {author} {\bibfnamefont {A.}~\bibnamefont
|
||||
{Ram{\'\i}rez-Sol{\'\i}s}},\ }\href {\doibase 10.1021/ct5004252} {\bibfield
|
||||
{journal} {\bibinfo {journal} {J. Chem. Theory Comput.}\ }\textbf {\bibinfo
|
||||
{volume} {10}},\ \bibinfo {pages} {5286} (\bibinfo {year}
|
||||
{2014})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Giner}, \citenamefont {Scemama},\ and\ \citenamefont
|
||||
{Caffarel}(2015)}]{GinSceCaf-JCP-15}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {E.}~\bibnamefont
|
||||
{Giner}}, \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}}, \
|
||||
and\ \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Caffarel}},\ }\href
|
||||
{\doibase 10.1063/1.4905528} {\bibfield {journal} {\bibinfo {journal} {J.
|
||||
Chem. Phys.}\ }\textbf {\bibinfo {volume} {142}},\ \bibinfo {pages} {044115}
|
||||
(\bibinfo {year} {2015})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Caffarel}\ \emph
|
||||
{et~al.}(2016{\natexlab{a}})\citenamefont {Caffarel}, \citenamefont
|
||||
{Applencourt}, \citenamefont {Giner},\ and\ \citenamefont
|
||||
{Scemama}}]{CafAplGinScem-arxiv-16}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {M.}~\bibnamefont
|
||||
{Caffarel}}, \bibinfo {author} {\bibfnamefont {T.}~\bibnamefont
|
||||
{Applencourt}}, \bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {Giner}},
|
||||
\ and\ \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}},\ }\href
|
||||
{\doibase 10.1021/bk-2016-1234.ch002} {\ (\bibinfo {year}
|
||||
{2016}{\natexlab{a}}),\ 10.1021/bk-2016-1234.ch002},\ \Eprint
|
||||
{http://arxiv.org/abs/arXiv:1607.06742} {arXiv:1607.06742} \BibitemShut
|
||||
{NoStop}%
|
||||
\bibitem [{\citenamefont {Caffarel}\ \emph
|
||||
{et~al.}(2016{\natexlab{b}})\citenamefont {Caffarel}, \citenamefont
|
||||
{Applencourt}, \citenamefont {Giner},\ and\ \citenamefont
|
||||
{Scemama}}]{CafAplGinSce-JCP-16}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {M.}~\bibnamefont
|
||||
{Caffarel}}, \bibinfo {author} {\bibfnamefont {T.}~\bibnamefont
|
||||
{Applencourt}}, \bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {Giner}},
|
||||
\ and\ \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}},\ }\href
|
||||
{\doibase 10.1063/1.4947093} {\bibfield {journal} {\bibinfo {journal} {J.
|
||||
Chem. Phys.}\ }\textbf {\bibinfo {volume} {144}},\ \bibinfo {pages} {151103}
|
||||
(\bibinfo {year} {2016}{\natexlab{b}})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Schriber}\ and\ \citenamefont
|
||||
{Evangelista}(2016)}]{SchEva-JCP-16}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~B.}\ \bibnamefont
|
||||
{Schriber}}\ and\ \bibinfo {author} {\bibfnamefont {F.~A.}\ \bibnamefont
|
||||
{Evangelista}},\ }\href {\doibase 10.1063/1.4948308} {\bibfield {journal}
|
||||
{\bibinfo {journal} {J. Chem. Phys.}\ }\textbf {\bibinfo {volume} {144}},\
|
||||
\bibinfo {pages} {161106} (\bibinfo {year} {2016})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Liu}\ and\ \citenamefont
|
||||
{Hoffmann}(2016)}]{LiuHofJCTC-16}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {W.}~\bibnamefont
|
||||
{Liu}}\ and\ \bibinfo {author} {\bibfnamefont {M.~R.}\ \bibnamefont
|
||||
{Hoffmann}},\ }\href {\doibase 10.1021/acs.jctc.5b01099} {\bibfield
|
||||
{journal} {\bibinfo {journal} {J. Chem. Theory Comput.}\ }\textbf {\bibinfo
|
||||
{volume} {12}},\ \bibinfo {pages} {1169} (\bibinfo {year}
|
||||
{2016})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Holmes}, \citenamefont {Umrigar},\ and\ \citenamefont
|
||||
{Sharma}(2017)}]{HolUmrSha-JCP-17}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {A.~A.}\ \bibnamefont
|
||||
{Holmes}}, \bibinfo {author} {\bibfnamefont {C.~J.}\ \bibnamefont {Umrigar}},
|
||||
\ and\ \bibinfo {author} {\bibfnamefont {S.}~\bibnamefont {Sharma}},\ }\href
|
||||
{\doibase 10.1063/1.4998614} {\bibfield {journal} {\bibinfo {journal} {J.
|
||||
Chem. Phys.}\ }\textbf {\bibinfo {volume} {147}},\ \bibinfo {pages} {164111}
|
||||
(\bibinfo {year} {2017})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Sharma}\ \emph {et~al.}(2017)\citenamefont {Sharma},
|
||||
\citenamefont {Holmes}, \citenamefont {Jeanmairet}, \citenamefont {Alavi},\
|
||||
and\ \citenamefont {Umrigar}}]{ShaHolJeaAlaUmr-JCTC-17}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {S.}~\bibnamefont
|
||||
{Sharma}}, \bibinfo {author} {\bibfnamefont {A.~A.}\ \bibnamefont {Holmes}},
|
||||
\bibinfo {author} {\bibfnamefont {G.}~\bibnamefont {Jeanmairet}}, \bibinfo
|
||||
{author} {\bibfnamefont {A.}~\bibnamefont {Alavi}}, \ and\ \bibinfo {author}
|
||||
{\bibfnamefont {C.~J.}\ \bibnamefont {Umrigar}},\ }\href {\doibase
|
||||
10.1021/acs.jctc.6b01028} {\bibfield {journal} {\bibinfo {journal} {J.
|
||||
Chem. Theory Comput.}\ }\textbf {\bibinfo {volume} {13}},\ \bibinfo {pages}
|
||||
{1595} (\bibinfo {year} {2017})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Schriber}\ and\ \citenamefont
|
||||
{Evangelista}(2017)}]{SchEva-JCTC-17}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~B.}\ \bibnamefont
|
||||
{Schriber}}\ and\ \bibinfo {author} {\bibfnamefont {F.~A.}\ \bibnamefont
|
||||
{Evangelista}},\ }\href {\doibase 10.1021/acs.jctc.7b00725} {\bibfield
|
||||
{journal} {\bibinfo {journal} {J. Chem. Theory Comput.}\ } (\bibinfo {year}
|
||||
{2017}),\ 10.1021/acs.jctc.7b00725}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Per}\ and\ \citenamefont
|
||||
{Cleland}(2017)}]{PerCle-JCP-17}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {M.~C.}\ \bibnamefont
|
||||
{Per}}\ and\ \bibinfo {author} {\bibfnamefont {D.~M.}\ \bibnamefont
|
||||
{Cleland}},\ }\href {\doibase 10.1063/1.4981527} {\bibfield {journal}
|
||||
{\bibinfo {journal} {J. Chem. Phys.}\ }\textbf {\bibinfo {volume} {146}},\
|
||||
\bibinfo {pages} {164101} (\bibinfo {year} {2017})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Ohtsuka}\ and\ \citenamefont
|
||||
{ya~Hasegawa}(2017)}]{OhtJun-JCP-17}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {Y.}~\bibnamefont
|
||||
{Ohtsuka}}\ and\ \bibinfo {author} {\bibfnamefont {J.}~\bibnamefont
|
||||
{ya~Hasegawa}},\ }\href {\doibase 10.1063/1.4993214} {\bibfield {journal}
|
||||
{\bibinfo {journal} {J. Chem. Phys.}\ }\textbf {\bibinfo {volume} {147}},\
|
||||
\bibinfo {pages} {034102} (\bibinfo {year} {2017})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Zimmerman}(2017)}]{Zim-JCP-17}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {P.~M.}\ \bibnamefont
|
||||
{Zimmerman}},\ }\href {\doibase 10.1063/1.4977727} {\bibfield {journal}
|
||||
{\bibinfo {journal} {J. Chem. Phys.}\ }\textbf {\bibinfo {volume} {146}},\
|
||||
\bibinfo {pages} {104102} (\bibinfo {year} {2017})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Li}\ \emph {et~al.}(2018)\citenamefont {Li},
|
||||
\citenamefont {Otten}, \citenamefont {Holmes}, \citenamefont {Sharma},\ and\
|
||||
\citenamefont {Umrigar}}]{LiOttHolShaUmr-JCP-2018}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {J.}~\bibnamefont
|
||||
{Li}}, \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Otten}}, \bibinfo
|
||||
{author} {\bibfnamefont {A.~A.}\ \bibnamefont {Holmes}}, \bibinfo {author}
|
||||
{\bibfnamefont {S.}~\bibnamefont {Sharma}}, \ and\ \bibinfo {author}
|
||||
{\bibfnamefont {C.~J.}\ \bibnamefont {Umrigar}},\ }\href {\doibase
|
||||
10.1063/1.5055390} {\bibfield {journal} {\bibinfo {journal} {J. Chem.
|
||||
Phys.}\ }\textbf {\bibinfo {volume} {149}},\ \bibinfo {pages} {214110}
|
||||
(\bibinfo {year} {2018})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Chien}\ \emph {et~al.}(2018)\citenamefont {Chien},
|
||||
\citenamefont {Holmes}, \citenamefont {Otten}, \citenamefont {Umrigar},
|
||||
\citenamefont {Sharma},\ and\ \citenamefont
|
||||
{Zimmerman}}]{ChiHolOttUmrShaZim-JPCA-18}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {A.~D.}\ \bibnamefont
|
||||
{Chien}}, \bibinfo {author} {\bibfnamefont {A.~A.}\ \bibnamefont {Holmes}},
|
||||
\bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Otten}}, \bibinfo
|
||||
{author} {\bibfnamefont {C.~J.}\ \bibnamefont {Umrigar}}, \bibinfo {author}
|
||||
{\bibfnamefont {S.}~\bibnamefont {Sharma}}, \ and\ \bibinfo {author}
|
||||
{\bibfnamefont {P.~M.}\ \bibnamefont {Zimmerman}},\ }\href {\doibase
|
||||
10.1021/acs.jpca.8b01554} {\bibfield {journal} {\bibinfo {journal} {J.
|
||||
Phys. Chem. A}\ }\textbf {\bibinfo {volume} {122}},\ \bibinfo {pages} {2714}
|
||||
(\bibinfo {year} {2018})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Scemama}\ \emph
|
||||
{et~al.}(2018{\natexlab{a}})\citenamefont {Scemama}, \citenamefont {Benali},
|
||||
\citenamefont {Jacquemin}, \citenamefont {Caffarel},\ and\ \citenamefont
|
||||
{Loos}}]{SceBenJacCafLoo-JCP-18}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {A.}~\bibnamefont
|
||||
{Scemama}}, \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Benali}},
|
||||
\bibinfo {author} {\bibfnamefont {D.}~\bibnamefont {Jacquemin}}, \bibinfo
|
||||
{author} {\bibfnamefont {M.}~\bibnamefont {Caffarel}}, \ and\ \bibinfo
|
||||
{author} {\bibfnamefont {P.-F.}\ \bibnamefont {Loos}},\ }\href {\doibase
|
||||
10.1063/1.5041327} {\bibfield {journal} {\bibinfo {journal} {J. Chem.
|
||||
Phys.}\ }\textbf {\bibinfo {volume} {149}},\ \bibinfo {pages} {034108}
|
||||
(\bibinfo {year} {2018}{\natexlab{a}})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Loos}\ \emph {et~al.}(2018)\citenamefont {Loos},
|
||||
\citenamefont {Scemama}, \citenamefont {Blondel}, \citenamefont {Garniron},
|
||||
\citenamefont {Caffarel},\ and\ \citenamefont
|
||||
{Jacquemin}}]{LooSceBloGarCafJac-JCTC-18}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {P.-F.}\ \bibnamefont
|
||||
{Loos}}, \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}},
|
||||
\bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Blondel}}, \bibinfo
|
||||
{author} {\bibfnamefont {Y.}~\bibnamefont {Garniron}}, \bibinfo {author}
|
||||
{\bibfnamefont {M.}~\bibnamefont {Caffarel}}, \ and\ \bibinfo {author}
|
||||
{\bibfnamefont {D.}~\bibnamefont {Jacquemin}},\ }\href {\doibase
|
||||
10.1021/acs.jctc.8b00406} {\bibfield {journal} {\bibinfo {journal} {J.
|
||||
Chem. Theory Comput.}\ }\textbf {\bibinfo {volume} {14}},\ \bibinfo {pages}
|
||||
{4360} (\bibinfo {year} {2018})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Garniron}\ \emph {et~al.}(2018)\citenamefont
|
||||
{Garniron}, \citenamefont {Scemama}, \citenamefont {Giner}, \citenamefont
|
||||
{Caffarel},\ and\ \citenamefont {Loos}}]{GarSceGinCaffLoo-JCP-18}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {Y.}~\bibnamefont
|
||||
{Garniron}}, \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}},
|
||||
\bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {Giner}}, \bibinfo
|
||||
{author} {\bibfnamefont {M.}~\bibnamefont {Caffarel}}, \ and\ \bibinfo
|
||||
{author} {\bibfnamefont {P.~F.}\ \bibnamefont {Loos}},\ }\href {\doibase
|
||||
10.1063/1.5044503} {\bibfield {journal} {\bibinfo {journal} {J. Chem.
|
||||
Phys.}\ }\textbf {\bibinfo {volume} {149}},\ \bibinfo {pages} {064103}
|
||||
(\bibinfo {year} {2018})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Scemama}\ \emph
|
||||
{et~al.}(2018{\natexlab{b}})\citenamefont {Scemama}, \citenamefont
|
||||
{Garniron}, \citenamefont {Caffarel},\ and\ \citenamefont
|
||||
{Loos}}]{SceGarCafLoo-JCTC-18}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {A.}~\bibnamefont
|
||||
{Scemama}}, \bibinfo {author} {\bibfnamefont {Y.}~\bibnamefont {Garniron}},
|
||||
\bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Caffarel}}, \ and\
|
||||
\bibinfo {author} {\bibfnamefont {P.~F.}\ \bibnamefont {Loos}},\ }\href
|
||||
{\doibase 10.1021/acs.jctc.7b01250} {\bibfield {journal} {\bibinfo
|
||||
{journal} {J. Chem. Theory Comput.}\ }\textbf {\bibinfo {volume} {14}},\
|
||||
\bibinfo {pages} {1395} (\bibinfo {year} {2018}{\natexlab{b}})}\BibitemShut
|
||||
{NoStop}%
|
||||
\bibitem [{\citenamefont {Garniron}\ \emph {et~al.}(2017)\citenamefont
|
||||
{Garniron}, \citenamefont {Giner}, \citenamefont {Malrieu},\ and\
|
||||
\citenamefont {Scemama}}]{GarGinMalSce-JCP-16}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {Y.}~\bibnamefont
|
||||
{Garniron}}, \bibinfo {author} {\bibfnamefont {E.}~\bibnamefont {Giner}},
|
||||
\bibinfo {author} {\bibfnamefont {J.-P.}\ \bibnamefont {Malrieu}}, \ and\
|
||||
\bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}},\ }\href
|
||||
{\doibase 10.1063/1.4980034} {\bibfield {journal} {\bibinfo {journal} {J.
|
||||
Chem. Phys.}\ }\textbf {\bibinfo {volume} {146}},\ \bibinfo {pages} {154107}
|
||||
(\bibinfo {year} {2017})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Loos}\ \emph {et~al.}(2019)\citenamefont {Loos},
|
||||
\citenamefont {Boggio-Pasqua}, \citenamefont {Scemama}, \citenamefont
|
||||
{Caffarel},\ and\ \citenamefont {Jacquemin}}]{LooBogSceCafJac-JCTC-19}%
|
||||
\BibitemOpen
|
||||
\bibfield {author} {\bibinfo {author} {\bibfnamefont {P.~F.}\ \bibnamefont
|
||||
{Loos}}, \bibinfo {author} {\bibfnamefont {M.}~\bibnamefont {Boggio-Pasqua}},
|
||||
\bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Scemama}}, \bibinfo
|
||||
{author} {\bibfnamefont {M.}~\bibnamefont {Caffarel}}, \ and\ \bibinfo
|
||||
{author} {\bibfnamefont {D.}~\bibnamefont {Jacquemin}},\ }\href {\doibase
|
||||
10.1021/acs.jctc.8b01205} {\bibfield {journal} {\bibinfo {journal} {J.
|
||||
Chem. Theory Comput.}\ }\textbf {\bibinfo {volume} {15}},\ \bibinfo {pages}
|
||||
{in press} (\bibinfo {year} {2019})}\BibitemShut {NoStop}%
|
||||
\bibitem [{\citenamefont {Giner}\ \emph {et~al.}(2018)\citenamefont {Giner},
|
||||
\citenamefont {Pradines}, \citenamefont {Fert\'e}, \citenamefont {Assaraf},
|
||||
\citenamefont {Savin},\ and\ \citenamefont
|
||||
|
||||
@ -4100,14 +4100,6 @@
|
||||
Volume = {149},
|
||||
Year = {2018}}
|
||||
|
||||
@article{GinSceCaf-CJC-13,
|
||||
Author = {E. Giner and A. Scemama and M. Caffarel},
|
||||
Journal = {Can. J. Chem.},
|
||||
Pages = {879},
|
||||
Title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
|
||||
Volume = {91},
|
||||
Year = {2013}}
|
||||
|
||||
@article{GisGroRosSniBae-JPCA-99,
|
||||
Author = {S. J. A. van Gisbergen and J. A. Groeneveld and A. Rosa and J. G. Snijders and E. J. Baerends},
|
||||
Journal = {J. Phys. Chem. A},
|
||||
@ -9450,14 +9442,6 @@
|
||||
Author = {A. Scemama},
|
||||
Note = {\url{http://arxiv.org/abs/0909.5012v1}}}
|
||||
|
||||
@article{SceBenJacCafLoo-JCP-18,
|
||||
Author = {Scemama,Anthony and Benali,Anouar and Jacquemin,Denis and Caffarel,Michel and Loos,Pierre-Fran{\c c}ois},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Pages = {034108},
|
||||
Title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes},
|
||||
Volume = {149},
|
||||
Year = {2018}}
|
||||
|
||||
@misc{SceFil-ARX-XX,
|
||||
Author = {A. Scemama and C. Filippi},
|
||||
Url = {http://arxiv.org/abs/cond-mat/0511278},
|
||||
@ -11939,57 +11923,6 @@
|
||||
Year = {2018},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00591}}
|
||||
|
||||
@article{LooBogSceCafJAc-JCTC-19,
|
||||
Author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
|
||||
Doi = {10.1021/acs.jctc.8b01205},
|
||||
Eprint = {https://doi.org/10.1021/acs.jctc.8b01205},
|
||||
Journal = {Journal of Chemical Theory and Computation},
|
||||
Number = {3},
|
||||
Pages = {1939-1956},
|
||||
Title = {Reference Energies for Double Excitations},
|
||||
Url = {https://doi.org/10.1021/acs.jctc.8b01205},
|
||||
Volume = {15},
|
||||
Year = {2019},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}}
|
||||
|
||||
@article{LooSceBloGarCafJac-JCTC-18,
|
||||
Author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Blondel, Aymeric and Garniron, Yann and Caffarel, Michel and Jacquemin, Denis},
|
||||
Doi = {10.1021/acs.jctc.8b00406},
|
||||
Eprint = {https://doi.org/10.1021/acs.jctc.8b00406},
|
||||
Journal = {Journal of Chemical Theory and Computation},
|
||||
Note = {PMID: 29966098},
|
||||
Number = {8},
|
||||
Pages = {4360-4379},
|
||||
Title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks},
|
||||
Url = {https://doi.org/10.1021/acs.jctc.8b00406},
|
||||
Volume = {14},
|
||||
Year = {2018},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00406}}
|
||||
|
||||
@article{HolUmrSha-JCP-17,
|
||||
Author = {Holmes,Adam A. and Umrigar,C. J. and Sharma,Sandeep},
|
||||
Doi = {10.1063/1.4998614},
|
||||
Eprint = {https://doi.org/10.1063/1.4998614},
|
||||
Journal = {The Journal of Chemical Physics},
|
||||
Number = {16},
|
||||
Pages = {164111},
|
||||
Title = {Excited states using semistochastic heat-bath configuration interaction},
|
||||
Url = {https://doi.org/10.1063/1.4998614},
|
||||
Volume = {147},
|
||||
Year = {2017},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063/1.4998614}}
|
||||
|
||||
@article{stochastic_pt_yan,
|
||||
Author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c c}ois Loos and Michel Caffarel},
|
||||
Doi = {10.1063/1.4992127},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Number = {3},
|
||||
Pages = {034101},
|
||||
Title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
|
||||
Url = {https://doi.org/10.1063/1.4992127},
|
||||
Volume = {147},
|
||||
Year = {2017},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063/1.4992127}}
|
||||
|
||||
@article{GorSav-PRA-06,
|
||||
title = {Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence},
|
||||
@ -12019,3 +11952,527 @@
|
||||
author = "Asger Halkier and Trygve Helgaker and Poul Jørgensen and Wim Klopper and Henrik Koch and Jeppe Olsen and Angela K. Wilson",
|
||||
abstract = "Valence and all-electron correlation energies of Ne, N2, and H2O at fixed experimental geometries are computed at the levels of second-order perturbation theory (MP2) and coupled cluster theory with singles and doubles excitations (CCSD), and singles and doubles excitations with a perturbative triples correction (CCSD(T)). Correlation-consistent polarized valence and core-valence basis sets up to sextuple zeta quality are employed. Guided by basis-set limits established by rij-dependent methods, a number of extrapolation schemes for use with the correlation-consistent basis sets are investigated. Among the schemes considered here, a linear least-squares procedure applied to the quintuple and sextuple zeta results yields the most accurate extrapolations."
|
||||
}
|
||||
|
||||
|
||||
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Selected CI %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
||||
@article{BenErn-PhysRev-1969,
|
||||
Author = {Charles F. Bender and Ernest R. Davidson},
|
||||
Doi = {10.1103/physrev.183.23},
|
||||
Journal = {Phys. Rev.},
|
||||
Month = {jul},
|
||||
Number = {1},
|
||||
Pages = {23--30},
|
||||
Publisher = {American Physical Society ({APS})},
|
||||
Title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
|
||||
Url = {http://dx.doi.org/10.1103/PhysRev.183.23},
|
||||
Volume = {183},
|
||||
Year = 1969,
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRev.183.23},
|
||||
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrev.183.23}}
|
||||
|
||||
@article{WhiHac-JCP-1969,
|
||||
Author = {J. L. Whitten and Melvyn Hackmeyer},
|
||||
Doi = {10.1063/1.1671985},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Month = {dec},
|
||||
Number = {12},
|
||||
Pages = {5584--5596},
|
||||
Publisher = {{AIP} Publishing},
|
||||
Title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The {CI} Formulation and Studies of Formaldehyde},
|
||||
Url = {https://doi.org/10.1063%2F1.1671985},
|
||||
Volume = {51},
|
||||
Year = 1969,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.1671985},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1063/1.1671985}}
|
||||
|
||||
@article{HurMalRan-1973,
|
||||
Author = {B. Huron and J. P. Malrieu and P. Rancurel},
|
||||
Doi = {10.1063/1.1679199},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Month = {jun},
|
||||
Number = {12},
|
||||
Pages = {5745--5759},
|
||||
Publisher = {{AIP} Publishing},
|
||||
Title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions},
|
||||
Url = {https://doi.org/10.1063%2F1.1679199},
|
||||
Volume = {58},
|
||||
Year = 1973,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.1679199},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1063/1.1679199}}
|
||||
|
||||
@article{EvaDauMal-ChemPhys-83,
|
||||
Author = {Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu},
|
||||
Doi = {10.1016/0301-0104(83)85011-3},
|
||||
Journal = {Chemical Physics},
|
||||
Month = {feb},
|
||||
Number = {1},
|
||||
Pages = {91--102},
|
||||
Publisher = {Elsevier {BV}},
|
||||
Title = {Convergence of an improved {CIPSI} algorithm},
|
||||
Url = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
|
||||
Volume = {75},
|
||||
Year = 1983,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(83)85011-3}}
|
||||
|
||||
|
||||
@article{Cim-JCP-1985,
|
||||
Author = {Cimiraglia, Renzo},
|
||||
Date-Added = {2018-12-01 13:44:03 +0100},
|
||||
Date-Modified = {2018-12-01 13:44:03 +0100},
|
||||
Doi = {10.1063/1.449362},
|
||||
File = {1%2E449362.pdf:/home/scemama/Dropbox/Zotero/storage/52SWQQR4/1%2E449362.pdf:application/pdf;1.449362.pdf:/home/scemama/Dropbox/Zotero/storage/E6WCUH8T/1.449362.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/HLPRZTEI/1.html:text/html},
|
||||
Issn = {0021-9606, 1089-7690},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Language = {en},
|
||||
Month = aug,
|
||||
Number = {4},
|
||||
Pages = {1746--1749},
|
||||
Shorttitle = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques},
|
||||
Title = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques: {An} improvement to the {CIPSI} algorithm},
|
||||
Url = {http://aip.scitation.org/doi/10.1063/1.449362},
|
||||
Urldate = {2017-11-14},
|
||||
Volume = {83},
|
||||
Year = {1985},
|
||||
Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.449362},
|
||||
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.449362}}
|
||||
|
||||
@article{Cim-JCC-1987,
|
||||
Author = {Cimiraglia, Renzo and Persico, Maurizio},
|
||||
Date-Added = {2018-12-01 13:44:08 +0100},
|
||||
Date-Modified = {2018-12-01 13:44:08 +0100},
|
||||
File = {28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:/home/scemama/Dropbox/Zotero/storage/4L9PPHEJ/28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:application/pdf;540080105_ftp.pdf:/home/scemama/Dropbox/Zotero/storage/MZIFQQ9W/540080105_ftp.pdf:application/pdf},
|
||||
Journal = {J. Comput. Chem.},
|
||||
Number = {1},
|
||||
Pages = {39--47},
|
||||
Shorttitle = {Recent advances in multireference second order perturbation {CI}},
|
||||
Title = {Recent advances in multireference second order perturbation {CI}: {The} {CIPSI} method revisited},
|
||||
Volume = {8},
|
||||
Year = {1987}}
|
||||
|
||||
@article{IllRubRic-JCP-88,
|
||||
Author = {Illas, F. and Rubio, J. and Ricart, J. M.},
|
||||
Date-Added = {2018-12-01 13:44:13 +0100},
|
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Date-Modified = {2018-12-01 13:44:13 +0100},
|
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Doi = {10.1063/1.455405},
|
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File = {1.455405.pdf:/home/scemama/Dropbox/Zotero/storage/DYD93IM9/1.455405.pdf:application/pdf},
|
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Issn = {0021-9606, 1089-7690},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Language = {en},
|
||||
Month = nov,
|
||||
Number = {10},
|
||||
Pages = {6376--6384},
|
||||
Title = {Approximate natural orbitals and the convergence of a second order multireference many-body perturbation theory ({CIPSI}) algorithm},
|
||||
Url = {http://aip.scitation.org/doi/10.1063/1.455405},
|
||||
Urldate = {2017-11-14},
|
||||
Volume = {89},
|
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Year = {1988},
|
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Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.455405},
|
||||
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.455405}}
|
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|
||||
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|
||||
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|
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Date-Modified = {2018-12-01 13:44:18 +0100},
|
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Doi = {10.1007/BF01113255},
|
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|
||||
Journal = {Theor. Chem. Acc.},
|
||||
Number = {3},
|
||||
Pages = {229--238},
|
||||
Title = {Treating large intermediate spaces in the {CIPSI} method through a direct selected {CI} algorithm},
|
||||
Volume = {82},
|
||||
Year = {1992},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1007/BF01113255}}
|
||||
|
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|
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|
||||
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|
||||
Author = {Bunge, Carlos F. and Carb{\'o}-Dorca, Ramon},
|
||||
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Date-Modified = {2018-12-01 13:44:28 +0100},
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|
||||
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|
||||
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|
||||
Pages = {014108},
|
||||
Title = {Select-divide-and-conquer method for large-scale configuration interaction},
|
||||
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|
||||
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
Publisher = {Elsevier BV},
|
||||
Title = {Important configurations in configuration interaction and coupled-cluster wave functions},
|
||||
Url = {http://dx.doi.org/10.1016/j.cplett.2005.06.107},
|
||||
Volume = {412},
|
||||
Year = {2005},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}}
|
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|
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|
||||
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|
||||
Author = {Musch, Patrick and Engels, Bernd},
|
||||
Journal = {{Journal of Computational Chemistry}},
|
||||
Number = {{10}},
|
||||
Year = {{2006}}
|
||||
}
|
||||
|
||||
|
||||
@article{BytRue-CP-09,
|
||||
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|
||||
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|
||||
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|
||||
Month = {feb},
|
||||
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|
||||
Pages = {64--75},
|
||||
Publisher = {Elsevier {BV}},
|
||||
Title = {A priori identification of configurational deadwood},
|
||||
Url = {https://doi.org/10.1016%2Fj.chemphys.2008.11.021},
|
||||
Volume = {356},
|
||||
Year = 2009,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1016%2Fj.chemphys.2008.11.021},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1016/j.chemphys.2008.11.021}}
|
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|
||||
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|
||||
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
Pages = {879--885},
|
||||
Publisher = {Canadian Science Publishing},
|
||||
Title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
|
||||
Url = {http://dx.doi.org/10.1139/cjc-2013-0017},
|
||||
Volume = {91},
|
||||
Year = {2013},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}}
|
||||
|
||||
@article{CafGinScemRam-JCTC-14,
|
||||
Author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
|
||||
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|
||||
Date-Modified = {2018-11-29 14:22:40 +0100},
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
Pages = {5286--5296},
|
||||
Publisher = {American Chemical Society (ACS)},
|
||||
Title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl$_2$ Molecule},
|
||||
Url = {http://dx.doi.org/10.1021/ct5004252},
|
||||
Volume = {10},
|
||||
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|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5004252}}
|
||||
|
||||
|
||||
@article{GinSceCaf-JCP-15,
|
||||
Author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
|
||||
Date-Added = {2018-11-29 14:22:53 +0100},
|
||||
Date-Modified = {2018-11-29 14:22:53 +0100},
|
||||
Doi = {10.1063/1.4905528},
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
Pages = {044115},
|
||||
Publisher = {AIP Publishing},
|
||||
Title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F$_2$ using selected configuration interaction trial wavefunctions},
|
||||
Url = {http://dx.doi.org/10.1063/1.4905528},
|
||||
Volume = {142},
|
||||
Year = {2015},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4905528}}
|
||||
|
||||
@article{CafAplGinScem-arxiv-16,
|
||||
Author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
|
||||
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||||
Date-Modified = {2019-02-14 10:41:23 +0100},
|
||||
Doi = {10.1021/bk-2016-1234.ch002},
|
||||
Eprint = {arXiv:1607.06742},
|
||||
Title = {Using CIPSI nodes in diffusion Monte Carlo},
|
||||
Year = {2016},
|
||||
Bdsk-Url-1 = {https://dx.doi.org/10.1021/bk-2016-1234.ch002}}
|
||||
|
||||
@article{CafAplGinSce-JCP-16,
|
||||
Author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
|
||||
Date-Modified = {2019-02-14 10:41:27 +0100},
|
||||
Doi = {10.1063/1.4947093},
|
||||
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|
||||
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|
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|
||||
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|
||||
Publisher = {{AIP} Publishing},
|
||||
Title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
|
||||
Url = {https://doi.org/10.1063%2F1.4947093},
|
||||
Volume = {144},
|
||||
Year = 2016,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.4947093},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1063/1.4947093}}
|
||||
|
||||
|
||||
@article{SchEva-JCP-16,
|
||||
Author = {Schriber, Jeffrey B. and Evangelista, Francesco A.},
|
||||
Date-Added = {2018-12-01 13:44:38 +0100},
|
||||
Date-Modified = {2018-12-01 13:44:38 +0100},
|
||||
Doi = {10.1063/1.4948308},
|
||||
File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/XR99ZTDH/Schriber and Evangelista - 2016 - Communication An adaptive configuration interacti.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/6KITP3BL/1.html:text/html},
|
||||
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|
||||
Journal = {J. Chem. Phys.},
|
||||
Month = apr,
|
||||
Number = {16},
|
||||
Pages = {161106},
|
||||
Shorttitle = {Communication},
|
||||
Title = {Communication: {An} adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy},
|
||||
Url = {http://aip.scitation.org/doi/abs/10.1063/1.4948308},
|
||||
Urldate = {2017-11-17},
|
||||
Volume = {144},
|
||||
Year = {2016},
|
||||
Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.4948308},
|
||||
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4948308}}
|
||||
|
||||
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|
||||
Author = {Wenjian Liu and Mark R. Hoffmann},
|
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|
||||
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|
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||||
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|
||||
Pages = {1169--1178},
|
||||
Publisher = {American Chemical Society ({ACS})},
|
||||
Title = {{iCI}: Iterative {CI} toward full {CI}},
|
||||
Url = {https://doi.org/10.1021%2Facs.jctc.5b01099},
|
||||
Volume = {12},
|
||||
Year = 2016,
|
||||
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|
||||
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|
||||
|
||||
|
||||
@article{ShaHolJeaAlaUmr-JCTC-17,
|
||||
Author = {Sharma, Sandeep and Holmes, Adam A. and Jeanmairet, Guillaume and Alavi, Ali and Umrigar, C. J.},
|
||||
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|
||||
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||||
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||||
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||||
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|
||||
Pages = {1595--1604},
|
||||
Publisher = {American Chemical Society (ACS)},
|
||||
Title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
|
||||
Url = {http://dx.doi.org/10.1021/acs.jctc.6b01028},
|
||||
Volume = {13},
|
||||
Year = {2017},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b01028}}
|
||||
|
||||
@article{HolUmrSha-JCP-17,
|
||||
Author = {Holmes, Adam A. and Umrigar, C. J. and Sharma, Sandeep},
|
||||
Date-Added = {2018-12-01 13:35:29 +0100},
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||||
Date-Modified = {2018-12-01 13:35:29 +0100},
|
||||
Doi = {10.1063/1.4998614},
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||||
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|
||||
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|
||||
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|
||||
Number = {16},
|
||||
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|
||||
Publisher = {AIP Publishing},
|
||||
Title = {Excited states using semistochastic heat-bath configuration interaction},
|
||||
Url = {http://dx.doi.org/10.1063/1.4998614},
|
||||
Volume = {147},
|
||||
Year = {2017},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4998614}}
|
||||
|
||||
@article{SchEva-JCTC-17,
|
||||
Author = {Schriber, Jeffrey B. and Evangelista, Francesco A.},
|
||||
Date-Modified = {2018-12-01 13:45:15 +0100},
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Doi = {10.1021/acs.jctc.7b00725},
|
||||
Journal = {J. Chem. Theory Comput.},
|
||||
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||||
Publisher = {American Chemical Society},
|
||||
Title = {{Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy}},
|
||||
Year = {2017},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00725}}
|
||||
|
||||
@article{PerCle-JCP-17,
|
||||
Author = {Per, Manolo C. and Cleland, Deidre M.},
|
||||
Date-Added = {2018-12-01 13:44:59 +0100},
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||||
Date-Modified = {2018-12-01 13:44:59 +0100},
|
||||
Doi = {10.1063/1.4981527},
|
||||
Issn = {1089-7690},
|
||||
Journal = {J. Chem. Phys.},
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||||
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|
||||
Title = {Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo},
|
||||
Url = {http://dx.doi.org/10.1063/1.4981527},
|
||||
Volume = {146},
|
||||
Year = {2017},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4981527}}
|
||||
|
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||||
@article{OhtJun-JCP-17,
|
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Author = {Yuhki Ohtsuka and Jun-ya Hasegawa},
|
||||
Doi = {10.1063/1.4993214},
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Journal = {J. Chem. Phys.},
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||||
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|
||||
Pages = {034102},
|
||||
Publisher = {{AIP} Publishing},
|
||||
Title = {Selected configuration interaction method using sampled first-order corrections to wave functions},
|
||||
Url = {https://doi.org/10.1063%2F1.4993214},
|
||||
Volume = {147},
|
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Year = 2017,
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||||
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.4993214},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1063/1.4993214}}
|
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|
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@article{Zim-JCP-17,
|
||||
Author = {Zimmerman, Paul M.},
|
||||
Date-Added = {2018-12-01 13:45:04 +0100},
|
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Date-Modified = {2018-12-01 13:45:04 +0100},
|
||||
Doi = {10.1063/1.4977727},
|
||||
Issn = {1089-7690},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Month = {Mar},
|
||||
Number = {10},
|
||||
Pages = {104102},
|
||||
Publisher = {AIP Publishing},
|
||||
Title = {Incremental full configuration interaction},
|
||||
Url = {http://dx.doi.org/10.1063/1.4977727},
|
||||
Volume = {146},
|
||||
Year = {2017},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4977727}}
|
||||
|
||||
@article{LiOttHolShaUmr-JCP-2018,
|
||||
Author = {J. Li and M. Otten and A. A. Holmes and S. Sharma and C. J. Umrigar},
|
||||
Date-Added = {2019-02-13 09:25:07 +0100},
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|
||||
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|
||||
Pages = {214110},
|
||||
Title = {Fast semistochastic heat-bath configuration interaction},
|
||||
Volume = {149},
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Year = {2018},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063/1.5055390}}
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||||
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@article{ChiHolOttUmrShaZim-JPCA-18,
|
||||
Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
|
||||
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|
||||
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||||
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|
||||
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|
||||
Language = {en},
|
||||
Month = mar,
|
||||
Number = {10},
|
||||
Pages = {2714--2722},
|
||||
Title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}},
|
||||
Volume = {122},
|
||||
Year = {2018},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}}
|
||||
|
||||
@article{SceBenJacCafLoo-JCP-18,
|
||||
Author = {Anthony Scemama and Anouar Benali and Denis Jacquemin and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
|
||||
Date-Modified = {2018-11-29 13:30:28 +0100},
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|
||||
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|
||||
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||||
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|
||||
Pages = {034108},
|
||||
Publisher = {{AIP} Publishing},
|
||||
Title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes},
|
||||
Url = {https://doi.org/10.1063%2F1.5041327},
|
||||
Volume = {149},
|
||||
Year = 2018,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.5041327},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1063/1.5041327}}
|
||||
|
||||
|
||||
@article{LooSceBloGarCafJac-JCTC-18,
|
||||
Author = {Pierre-Fran{\c{c}}ois Loos and Anthony Scemama and Aymeric Blondel and Yann Garniron and Michel Caffarel and Denis Jacquemin},
|
||||
Date-Modified = {2019-02-05 11:23:26 +0100},
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Doi = {10.1021/acs.jctc.8b00406},
|
||||
Journal = {J. Chem. Theory Comput.},
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||||
Pages = {4360--4379},
|
||||
Publisher = {American Chemical Society ({ACS})},
|
||||
Title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks},
|
||||
Url = {https://doi.org/10.1021%2Facs.jctc.8b00406},
|
||||
Volume = {14},
|
||||
Year = 2018,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021%2Facs.jctc.8b00406},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1021/acs.jctc.8b00406}}
|
||||
|
||||
@article{GarSceGinCaffLoo-JCP-18,
|
||||
Author = {Y. Garniron and A. Scemama and E. Giner and M. Caffarel and P. F. Loos},
|
||||
Date-Added = {2018-11-29 14:23:11 +0100},
|
||||
Date-Modified = {2018-11-29 14:23:11 +0100},
|
||||
Doi = {10.1063/1.5044503},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Pages = {064103},
|
||||
Title = {Selected Configuration Interaction Dressed by Perturbation},
|
||||
Volume = {149},
|
||||
Year = {2018},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063/1.5044503}}
|
||||
|
||||
@article{SceGarCafLoo-JCTC-18,
|
||||
Author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos},
|
||||
Date-Added = {2018-11-29 13:30:19 +0100},
|
||||
Date-Modified = {2018-11-29 13:30:23 +0100},
|
||||
Doi = {10.1021/acs.jctc.7b01250},
|
||||
Journal = {J. Chem. Theory Comput.},
|
||||
Pages = {1395},
|
||||
Title = {Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS},
|
||||
Volume = {14},
|
||||
Year = {2018},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01250}}
|
||||
|
||||
|
||||
@article{GarGinMalSce-JCP-16,
|
||||
Author = {Yann Garniron and Emmanuel Giner and Jean-Paul Malrieu and Anthony Scemama},
|
||||
Doi = {10.1063/1.4980034},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Month = {apr},
|
||||
Number = {15},
|
||||
Pages = {154107},
|
||||
Publisher = {{AIP} Publishing},
|
||||
Title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
|
||||
Url = {https://doi.org/10.1063%2F1.4980034},
|
||||
Volume = {146},
|
||||
Year = 2017,
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.4980034},
|
||||
Bdsk-Url-2 = {https://doi.org/10.1063/1.4980034}}
|
||||
|
||||
|
||||
@article{LooBogSceCafJac-JCTC-19,
|
||||
Author = {P. F. Loos and M. Boggio-Pasqua and A. Scemama and M. Caffarel and D. Jacquemin},
|
||||
Date-Added = {2019-02-05 09:37:37 +0100},
|
||||
Date-Modified = {2019-02-05 09:37:37 +0100},
|
||||
Doi = {10.1021/acs.jctc.8b01205},
|
||||
Journal = {J. Chem. Theory Comput.},
|
||||
Pages = {in press},
|
||||
Title = {Reference energies for double excitations},
|
||||
Volume = {15},
|
||||
Year = {2019},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}}
|
||||
|
||||
|
||||
@ -14,44 +14,8 @@ Database file #2: srDFT_SC.bib
|
||||
Warning--I didn't find a database entry for "alex_thom"
|
||||
Warning--I didn't find a database entry for "piotr"
|
||||
Warning--I didn't find a database entry for "scuseria"
|
||||
Warning--I didn't find a database entry for "Bender_1969"
|
||||
Warning--I didn't find a database entry for "Whitten_1969"
|
||||
Warning--I didn't find a database entry for "Huron_1973"
|
||||
Warning--I didn't find a database entry for "ShBuPeyChemPhys78"
|
||||
Warning--I didn't find a database entry for "BuePeyButMolPhys78"
|
||||
Warning--I didn't find a database entry for "Evangelisti_1983"
|
||||
Warning--I didn't find a database entry for "Cimiraglia_1985"
|
||||
Warning--I didn't find a database entry for "Cimiraglia_1987"
|
||||
Warning--I didn't find a database entry for "Illas_1988"
|
||||
Warning--I didn't find a database entry for "Povill_1992"
|
||||
Warning--I didn't find a database entry for "EngHanLenCompChem01"
|
||||
Warning--I didn't find a database entry for "Abrams_2005"
|
||||
Warning--I didn't find a database entry for "Bunge_2006"
|
||||
Warning--I didn't find a database entry for "MusEngelsJCC06"
|
||||
Warning--I didn't find a database entry for "Bytautas_2009"
|
||||
Warning--I didn't find a database entry for "Giner_2013"
|
||||
Warning--I didn't find a database entry for "Caffarel_2014"
|
||||
Warning--I didn't find a database entry for "Giner_2015"
|
||||
Warning--I didn't find a database entry for "Garniron_2017b"
|
||||
Warning--I didn't find a database entry for "Caffarel_2016a"
|
||||
Warning--I didn't find a database entry for "Caffarel_2016b"
|
||||
Warning--I didn't find a database entry for "Holmes_2016"
|
||||
Warning--I didn't find a database entry for "Sharma_2017"
|
||||
Warning--I didn't find a database entry for "Holmes_2017"
|
||||
Warning--I didn't find a database entry for "Chien_2018"
|
||||
Warning--I didn't find a database entry for "Scemama_2018a"
|
||||
Warning--I didn't find a database entry for "Scemama_2018b"
|
||||
Warning--I didn't find a database entry for "Loos_2018b"
|
||||
Warning--I didn't find a database entry for "Garniron_2018"
|
||||
Warning--I didn't find a database entry for "Evangelista_2014"
|
||||
Warning--I didn't find a database entry for "Schriber_2016"
|
||||
Warning--I didn't find a database entry for "Schriber_2017"
|
||||
Warning--I didn't find a database entry for "Liu_2016"
|
||||
Warning--I didn't find a database entry for "Per_2017"
|
||||
Warning--I didn't find a database entry for "Ohtsuka_2017"
|
||||
Warning--I didn't find a database entry for "Zimmerman_2017"
|
||||
Warning--I didn't find a database entry for "Li_2018"
|
||||
Warning--I didn't find a database entry for "Loos_2019"
|
||||
Warning--I didn't find a database entry for "G2"
|
||||
Warning--I didn't find a database entry for "excited"
|
||||
Warning--I didn't find a database entry for "kato"
|
||||
@ -67,45 +31,46 @@ Control: production of article title (-1) disabled
|
||||
Control: page (0) single
|
||||
Control: year (1) truncated
|
||||
Control: production of eprint (0) enabled
|
||||
You've used 3 entries,
|
||||
Warning--missing journal in CafAplGinScem-arxiv-16
|
||||
You've used 36 entries,
|
||||
5918 wiz_defined-function locations,
|
||||
1696 strings with 15948 characters,
|
||||
and the built_in function-call counts, 2145 in all, are:
|
||||
= -- 84
|
||||
> -- 58
|
||||
< -- 34
|
||||
+ -- 18
|
||||
- -- 29
|
||||
* -- 354
|
||||
:= -- 177
|
||||
add.period$ -- 1
|
||||
call.type$ -- 3
|
||||
change.case$ -- 4
|
||||
chr.to.int$ -- 3
|
||||
cite$ -- 3
|
||||
duplicate$ -- 219
|
||||
empty$ -- 99
|
||||
format.name$ -- 29
|
||||
if$ -- 363
|
||||
int.to.chr$ -- 1
|
||||
int.to.str$ -- 10
|
||||
missing$ -- 43
|
||||
newline$ -- 55
|
||||
num.names$ -- 3
|
||||
pop$ -- 117
|
||||
1909 strings with 23329 characters,
|
||||
and the built_in function-call counts, 36089 in all, are:
|
||||
= -- 2279
|
||||
> -- 1181
|
||||
< -- 234
|
||||
+ -- 369
|
||||
- -- 308
|
||||
* -- 5546
|
||||
:= -- 3713
|
||||
add.period$ -- 34
|
||||
call.type$ -- 36
|
||||
change.case$ -- 136
|
||||
chr.to.int$ -- 34
|
||||
cite$ -- 37
|
||||
duplicate$ -- 3228
|
||||
empty$ -- 2521
|
||||
format.name$ -- 609
|
||||
if$ -- 7111
|
||||
int.to.chr$ -- 3
|
||||
int.to.str$ -- 43
|
||||
missing$ -- 438
|
||||
newline$ -- 154
|
||||
num.names$ -- 102
|
||||
pop$ -- 1394
|
||||
preamble$ -- 1
|
||||
purify$ -- 5
|
||||
purify$ -- 170
|
||||
quote$ -- 0
|
||||
skip$ -- 70
|
||||
skip$ -- 1279
|
||||
stack$ -- 0
|
||||
substring$ -- 34
|
||||
swap$ -- 216
|
||||
text.length$ -- 6
|
||||
substring$ -- 908
|
||||
swap$ -- 3145
|
||||
text.length$ -- 110
|
||||
text.prefix$ -- 0
|
||||
top$ -- 10
|
||||
type$ -- 29
|
||||
warning$ -- 1
|
||||
while$ -- 6
|
||||
type$ -- 496
|
||||
warning$ -- 2
|
||||
while$ -- 135
|
||||
width$ -- 0
|
||||
write$ -- 60
|
||||
(There were 45 warnings)
|
||||
write$ -- 323
|
||||
(There were 10 warnings)
|
||||
|
||||
@ -268,7 +268,7 @@ operators, even if promising alternative approaches have been proposed using sto
|
||||
In the MR approaches, the zeroth order wave function consists in a linear combination of Slater determinants which are supposed to concentrate most of strong interactions and near degeneracies inherent in the structure of the Hamiltonian for a strongly correlated system. The usual approach is to perform a complete active space self consistent field (CASSCF) whose variational property prevent any divergence, and which can provide extensive energies. Of course, the choice of the active space is rather a subtle art and the CASSCF results might strongly depend on the level of chemical/physical knowledge of the user.
|
||||
On top of this zeroth-order wave function, weak correlation is introduced by the addition of other configurations through either configuration interaction (MRCI) or perturbation theory (MRPT) and even coupled cluster (MRCC), which have their strengths and weaknesses,
|
||||
The advantage of MRCI approaches rely essentially in their simple linear parametrisation for the wave function together with the variational property of their energies, whose inherent drawback is the lack of size extensivity of their energies unless reaching the FCI limit. On the other hand, MRPT and MRCC can provide extensive energies but to the price of rather complicated formalisms, and these approaches might be subject to divergences and/or convergence problems due to the non linearity of the parametrisation for MRCC or a too poor choice of the zeroth-order Hamiltonian.
|
||||
A natural alternative is to combine MRCI and MRPT, which falls in the category of selected CI (SCI) which goes back to the late 60's and who has received a revival of interest and applications during the last decade \cite{Bender_1969,Whitten_1969,Huron_1973,ShBuPeyChemPhys78,BuePeyButMolPhys78,Evangelisti_1983, Cimiraglia_1985, Cimiraglia_1987, Illas_1988, Povill_1992,EngHanLenCompChem01,Abrams_2005,Bunge_2006,MusEngelsJCC06,Bytautas_2009,Giner_2013,Caffarel_2014,Giner_2015,Garniron_2017b,Caffarel_2016a,Caffarel_2016b,Holmes_2016,Sharma_2017,Holmes_2017,Chien_2018,Scemama_2018a,Scemama_2018b,Loos_2018b,Garniron_2018,Evangelista_2014,Schriber_2016,Schriber_2017,Liu_2016,Per_2017,Ohtsuka_2017,Zimmerman_2017,Li_2018,Loos_2019}, and among which the CI perturbatively selected iteratively (CIPSI) can be considered as a pioneer. The main idea of the CIPSI and other related SCI algorithms is to iteratively select the most important Slater determinants thanks to perturbation theory in order to build a MRCI zeroth-order wave function which automatically concentrate the strongly interacting part of the wave function. On top of this MRCI zeroth-order wave function, a rather simple MRPT approach is used to recover the missing weak correlation and the process is iterated until reaching a given stopping criterion. It is important to notice that in the SCI algorithms, neither the SCI or the MRPT are size extensive \text{per se}, but the extensivity property is almost recovered by approaching the FCI limit.
|
||||
A natural alternative is to combine MRCI and MRPT, which falls in the category of selected CI (SCI) which goes back to the late 60's and who has received a revival of interest and applications during the last decade \cite{BenErn-PhysRev-1969,WhiHac-JCP-1969,HurMalRan-1973,ShBuPeyChemPhys78,BuePeyButMolPhys78,EvaDauMal-ChemPhys-83,Cim-JCP-1985,Cim-JCC-1987,IllRubRic-JCP-88,PovRubIll-TCA-92,BunCarRam-JCP-06,AbrSheDav-CPL-05,MusEngels-JCC-06,BytRue-CP-09,GinSceCaf-CJC-13,CafGinScemRam-JCTC-14,GinSceCaf-JCP-15,CafAplGinScem-arxiv-16,CafAplGinSce-JCP-16,SchEva-JCP-16,LiuHofJCTC-16,HolUmrSha-JCP-17,ShaHolJeaAlaUmr-JCTC-17,HolUmrSha-JCP-17,SchEva-JCTC-17,PerCle-JCP-17,OhtJun-JCP-17,Zim-JCP-17,LiOttHolShaUmr-JCP-2018,ChiHolOttUmrShaZim-JPCA-18,SceBenJacCafLoo-JCP-18,LooSceBloGarCafJac-JCTC-18,GarSceGinCaffLoo-JCP-18,SceGarCafLoo-JCTC-18,GarGinMalSce-JCP-16,LooBogSceCafJac-JCTC-19}, and among which the CI perturbatively selected iteratively (CIPSI) can be considered as a pioneer. The main idea of the CIPSI and other related SCI algorithms is to iteratively select the most important Slater determinants thanks to perturbation theory in order to build a MRCI zeroth-order wave function which automatically concentrate the strongly interacting part of the wave function. On top of this MRCI zeroth-order wave function, a rather simple MRPT approach is used to recover the missing weak correlation and the process is iterated until reaching a given stopping criterion. It is important to notice that in the SCI algorithms, neither the SCI or the MRPT are size extensive \text{per se}, but the extensivity property is almost recovered by approaching the FCI limit.
|
||||
When the SCI are affordable, their clear advantage are they provide near FCI wave functions and energies, whatever the level of knowledge of the user on the specific physical/chemical problem considered. The drawback of SCI is certainly their \textit{intrinsic} exponential scaling due to their linear parametrisation. Nevertheless, such an exponential scaling is lowered by the smart selection of the zeroth-order wave function together with the MRPT calculation.
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user