fixing references
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benzene.bib
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benzene.bib
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%% This BibTeX bibliography file was created using BibDesk.
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%% http://bibdesk.sourceforge.net/
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%% Created for Pierre-Francois Loos at 2020-08-18 22:14:49 +0200
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%% Created for Pierre-Francois Loos at 2020-08-19 17:16:37 +0200
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%% Saved with string encoding Unicode (UTF-8)
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@ -77,7 +77,8 @@
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@article{Kucharski_1992,
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Author = {Kucharski, S. A. and Bartlett, R. J.},
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Date-Added = {2020-08-18 21:48:06 +0200},
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Date-Modified = {2020-08-18 21:48:42 +0200},
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Date-Modified = {2020-08-19 17:14:16 +0200},
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Doi = {10.1063/1.463930},
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Journal = {J. Chem. Phys.},
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Pages = {4282},
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Title = {The Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Method},
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@ -85,9 +86,10 @@
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Year = {1992}}
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@article{Oliphant_1991,
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Author = {Oliphant, N. and Adamowicz, L. },
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Author = {Oliphant, N. and Adamowicz, L.},
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Date-Added = {2020-08-18 21:47:03 +0200},
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Date-Modified = {2020-08-18 21:48:02 +0200},
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Date-Modified = {2020-08-19 17:13:34 +0200},
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Doi = {10.1063/1.461534},
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Journal = {J. Chem. Phys.},
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Pages = {6645},
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Title = {Coupled-Cluster Method Truncated at Quadruples},
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@ -103,12 +105,14 @@
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Pages = {e1364},
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Title = {Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method},
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Volume = {8},
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Year = {2018}}
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Year = {2018},
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Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1364}}
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@article{White_1992,
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Author = {White, S. R.},
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Date-Added = {2020-08-18 21:39:10 +0200},
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Date-Modified = {2020-08-18 21:39:48 +0200},
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Date-Modified = {2020-08-19 17:15:35 +0200},
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Doi = {10.1103/PhysRevLett.69.2863},
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Journal = {Phys. Rev. Lett.},
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Pages = {2863},
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Title = {Density Matrix Formulation for Quantum Renormalization Groups},
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@ -118,7 +122,8 @@
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@article{Ghanem_2019,
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Author = {Ghanem, K. and Lozovoi, A. Y. and Alavi, A.},
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Date-Added = {2020-08-18 21:37:36 +0200},
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Date-Modified = {2020-08-18 21:38:08 +0200},
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Date-Modified = {2020-08-19 17:16:03 +0200},
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Doi = {10.1063/1.5134006},
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Journal = {J. Chem. Phys.},
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Pages = {224108},
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Title = {Unbiasing the Initiator Approximation in Full Configuration Interaction Quantum Monte Carlo},
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@ -126,9 +131,10 @@
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Year = {2019}}
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@article{Deustua_2018,
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Author = {Deustua, J. E. and Magoulas, I. and Shen, J. and Piecuch, P. },
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Author = {Deustua, J. E. and Magoulas, I. and Shen, J. and Piecuch, P.},
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Date-Added = {2020-08-18 21:35:37 +0200},
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Date-Modified = {2020-08-18 21:43:42 +0200},
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Date-Modified = {2020-08-19 17:08:20 +0200},
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Doi = {10.1063/1.5055769},
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Journal = {J. Chem. Phys.},
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Pages = {151101},
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Title = {Communication: Approaching Ex- act Quantum Chemistry by Cluster Analysis of Full Configuration Interaction Quan- tum Monte Carlo Wave Functions},
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@ -136,17 +142,19 @@
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Year = {2018}}
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@misc{Tubman_2018,
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Author = {Tubman, N. M. and Levine, D. S. and Hait, D. and Head-Gordon, M. and Whaley, K. B.},
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Date-Added = {2020-08-18 21:16:22 +0200},
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Date-Modified = {2020-08-18 21:43:04 +0200},
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Howpublished = {arXiv:1808.02049},
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Title = {An Efficient Deterministic Perturbation Theory for Selected Configuration Interaction Methods},
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Year = {2018}}
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title={An efficient deterministic perturbation theory for selected configuration interaction methods},
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author={Norm M. Tubman and Daniel S. Levine and Diptarka Hait and Martin Head-Gordon and K. Birgitta Whaley},
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year={2018},
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eprint={1808.02049},
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archivePrefix={arXiv},
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primaryClass={cond-mat.str-el}
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}
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@article{Tubman_2020,
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Author = {Tubman, N. M. and Freeman, C. D. and Levine, D. S. and Hait, D. and Head-Gordon, M. and Whaley, K. B.},
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Date-Added = {2020-08-18 21:15:49 +0200},
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Date-Modified = {2020-08-18 21:43:21 +0200},
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Date-Modified = {2020-08-19 17:15:03 +0200},
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Doi = {10.1021/acs.jctc.8b00536},
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Journal = {J. Chem. Theory Comput.},
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Pages = {2139},
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Title = {Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method},
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@ -181,11 +189,11 @@
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@article{Williams_2020,
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Author = {Williams, Kiel T and Yao, Yuan and Li, Jia and Chen, Li and Shi, Hao and Motta, Mario and Niu, Chunyao and Ray, Ushnish and Guo, Sheng and Anderson, Robert J and others},
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Date-Added = {2020-08-18 20:59:08 +0200},
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Date-Modified = {2020-08-18 20:59:17 +0200},
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Date-Modified = {2020-08-19 17:10:44 +0200},
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Doi = {10.1103/PhysRevX.10.011041},
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Journal = {Phys. Rev. X},
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Number = {1},
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Pages = {011041},
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Publisher = {APS},
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Title = {Direct comparison of many-body methods for realistic electronic Hamiltonians},
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Volume = {10},
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Year = {2020}}
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@ -225,23 +233,23 @@
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@article{Motta_2017,
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Author = {Motta, Mario and Ceperley, David M and Chan, Garnet Kin-Lic and Gomez, John A and Gull, Emanuel and Guo, Sheng and Jim{\'e}nez-Hoyos, Carlos A and Lan, Tran Nguyen and Li, Jia and Ma, Fengjie and others},
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Date-Added = {2020-08-18 20:55:27 +0200},
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Date-Modified = {2020-08-18 20:55:40 +0200},
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Date-Modified = {2020-08-19 17:10:13 +0200},
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Doi = {10.1103/PhysRevX.7.031059},
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Journal = {Phys. Rev. X},
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Number = {3},
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Pages = {031059},
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Publisher = {APS},
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Title = {Towards the solution of the many-electron problem in real materials: Equation of state of the hydrogen chain with state-of-the-art many-body methods},
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Volume = {7},
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Year = {2017}}
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@article{Leblanc_2015,
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Author = {LeBlanc, JPF and Antipov, Andrey E and Becca, Federico and Bulik, Ireneusz W and Chan, Garnet Kin-Lic and Chung, Chia-Min and Deng, Youjin and Ferrero, Michel and Henderson, Thomas M and Jim{\'e}nez-Hoyos, Carlos A and others},
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Author = {LeBlanc, J. P. F. and Antipov, Andrey E and Becca, Federico and Bulik, Ireneusz W and Chan, Garnet Kin-Lic and Chung, Chia-Min and Deng, Youjin and Ferrero, Michel and Henderson, Thomas M and Jim{\'e}nez-Hoyos, Carlos A and others},
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Date-Added = {2020-08-18 20:54:37 +0200},
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Date-Modified = {2020-08-18 20:54:48 +0200},
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Date-Modified = {2020-08-19 17:09:24 +0200},
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Doi = {10.1103/PhysRevX.5.041041},
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Journal = {Phys. Rev. X},
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Number = {4},
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Pages = {041041},
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Publisher = {APS},
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Title = {Solutions of the two-dimensional hubbard model: benchmarks and results from a wide range of numerical algorithms},
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Volume = {5},
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Year = {2015}}
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@ -295,7 +303,8 @@
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@article{Giner_2013,
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Author = {E. Giner and A. Scemama and M. Caffarel},
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Date-Added = {2020-08-16 15:38:03 +0200},
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Date-Modified = {2020-08-16 15:38:03 +0200},
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Date-Modified = {2020-08-19 17:16:37 +0200},
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Doi = {10.1139/cjc-2013-0017},
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Journal = {Can. J. Chem.},
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Pages = {879},
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Title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
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@ -514,10 +523,12 @@
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@article{Loos_2020a,
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Author = {P. F. Loos and A. Scemama and D. Jacquemin},
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Date-Added = {2020-08-02 17:37:34 +0200},
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Date-Modified = {2020-08-02 17:37:34 +0200},
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Date-Modified = {2020-08-19 17:13:00 +0200},
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Doi = {10.1021/acs.jpclett.0c00014},
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Journal = {J. Phys. Chem. Lett.},
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Pages = {submitted},
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Pages = {2374--2383},
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Title = {The Quest for Highly-Accurate Excitation Energies: a Computational Perspective},
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Volume = {11},
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Year = {2020}}
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@article{Loos_2020b,
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File diff suppressed because it is too large
Load Diff
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@ -134,8 +134,10 @@ The CIPSI number is ?
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%%% TABLE II %%%
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\begin{table}
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\caption{Extrapolation distances, $\Delta E_{\text{dist}}$ (in m$E_{\text{H}}$), involved in computing the final ASCI, iCI, SHCI, CIPSI, and DMRG results.
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These are defined by the difference between the final computed energy, $\Delta E_{\text{final}}$, and the extrapolated energy, $\Delta E_{\text{extrap.}}$ (final variational energies, that is, in the absence of perturbation theory, are presented as $\Delta E_{\text{var.}}$). For the SCI methods, extrapolations are performed toward the limit of vanishing perturbative correction, while the variational DMRG energy is extrapolated toward an infinite bond dimension.
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\caption{Extrapolation distances, $\Delta E_{\text{dist}}$, defined as the difference between the final computed energy, $\Delta E_{\text{final}}$, and the extrapolated energy, $\Delta E_{\text{extrap.}}$ associated with the ASCI, iCI, SHCI, CIPSI, and DMRG results.
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The final variational energies $\Delta E_{\text{var.}}$ are also reported.
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See Ref.~\onlinecite{Eriksen_2020} for more details.
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All the energies are given in m$E_h$.
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\label{extrap_dist_table}
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}
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\begin{ruledtabular}
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