mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 23:23:51 +01:00
8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
350 lines
12 KiB
BibTeX
350 lines
12 KiB
BibTeX
%%% ARXIV TO BE UPDATED %%%
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@misc{BibEntry2019Feb,
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title = {{Quantum Package 2.0: An Open-Source Determinant-Driven Suite of
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Programs}},
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journal = {arXiv},
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year = {2019},
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month = {Feb},
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note = {[Online; accessed 7. Mar. 2019]},
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url = {https://arxiv.org/abs/1902.08154.pdf}
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}
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@article{Applencourt2018Dec,
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author = {Applencourt, Thomas and Gasperich, Kevin and Scemama, Anthony},
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title = {{Spin adaptation with determinant-based selected configuration interaction}},
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journal = {arXiv},
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year = {2018},
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month = {Dec},
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eprint = {1812.06902},
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url = {https://arxiv.org/abs/1812.06902}
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}
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@article{Loos2019Jan,
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author = {Loos, Pierre-Fran\c{c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
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title = {{Reference Energies for Double Excitations}},
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journal = {J. Chem. Theory Comput.},
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year = {2019},
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month = {Jan},
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.8b01205}
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}
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%%%% PUBLISHED PAPERS
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@article{PinedaFlores2019Feb,
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author = {Pineda Flores, Sergio and Neuscamman, Eric},
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title = {{Excited State Specific Multi-Slater Jastrow Wave Functions}},
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journal = {J. Phys. Chem. A},
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volume = {123},
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number = {8},
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pages = {1487--1497},
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year = {2019},
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month = {Feb},
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issn = {1089-5639},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jpca.8b10671}
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}
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@phdthesis{yann_garniron_2019_2558127,
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author = {Yann Garniron},
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title = {{Development and parallel implementation of
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selected configuration interaction methods}},
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school = {Université de Toulouse},
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year = 2019,
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month = feb,
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doi = {10.5281/zenodo.2558127},
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url = {https://doi.org/10.5281/zenodo.2558127}
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}
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@article{Giner_2018,
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doi = {10.1063/1.5052714},
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url = {https://doi.org/10.1063%2F1.5052714},
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year = 2018,
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month = {nov},
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publisher = {{AIP} Publishing},
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volume = {149},
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number = {19},
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pages = {194301},
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author = {Emmanuel Giner and Barth{\'{e}}lemy Pradines and Anthony Fert{\'{e}} and Roland Assaraf and Andreas Savin and Julien Toulouse},
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title = {Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach},
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journal = {The Journal of Chemical Physics}
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}
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@article{Giner2018Oct,
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author = {Giner, Emmanuel and Tew, David and Garniron, Yann and Alavi, Ali},
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title = {{Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu2+complexes.}},
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journal = {J. Chem. Theory Comput.},
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year = {2018},
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month = {Oct},
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.8b00591}
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}
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@article{Loos_2018,
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doi = {10.1021/acs.jctc.8b00406},
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url = {https://doi.org/10.1021%2Facs.jctc.8b00406},
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year = 2018,
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month = {jul},
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publisher = {American Chemical Society ({ACS})},
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volume = {14},
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number = {8},
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pages = {4360--4379},
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author = {Pierre-Fran{\c{c}}ois Loos and Anthony Scemama and Aymeric Blondel and Yann Garniron and Michel Caffarel and Denis Jacquemin},
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title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks},
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journal = {Journal of Chemical Theory and Computation}
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}
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@article{Scemama_2018,
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doi = {10.1021/acs.jctc.7b01250},
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url = {https://doi.org/10.1021%2Facs.jctc.7b01250},
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year = 2018,
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month = {jan},
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publisher = {American Chemical Society ({ACS})},
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volume = {14},
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number = {3},
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pages = {1395--1402},
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author = {Anthony Scemama and Yann Garniron and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
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title = {Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of {FeS}},
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journal = {Journal of Chemical Theory and Computation}
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}
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@article{Scemama_2018.2,
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doi = {10.1063/1.5041327},
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url = {https://doi.org/10.1063%2F1.5041327},
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year = 2018,
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month = {jul},
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publisher = {{AIP} Publishing},
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volume = {149},
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number = {3},
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pages = {034108},
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author = {Anthony Scemama and Anouar Benali and Denis Jacquemin and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
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title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes},
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journal = {The Journal of Chemical Physics}
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}
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@article{Dash_2018,
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doi = {10.1021/acs.jctc.8b00393},
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url = {https://doi.org/10.1021%2Facs.jctc.8b00393},
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year = 2018,
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month = {jun},
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publisher = {American Chemical Society ({ACS})},
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volume = {14},
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number = {8},
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pages = {4176--4182},
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author = {Monika Dash and Saverio Moroni and Anthony Scemama and Claudia Filippi},
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title = {Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo},
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journal = {Journal of Chemical Theory and Computation}
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}
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@article{Garniron_2018,
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doi = {10.1063/1.5044503},
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url = {https://doi.org/10.1063%2F1.5044503},
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year = 2018,
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month = {aug},
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publisher = {{AIP} Publishing},
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volume = {149},
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number = {6},
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pages = {064103},
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author = {Yann Garniron and Anthony Scemama and Emmanuel Giner and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
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title = {Selected configuration interaction dressed by perturbation},
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journal = {The Journal of Chemical Physics}
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}
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@article{Giner_2017,
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doi = {10.1063/1.4984616},
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url = {https://doi.org/10.1063%2F1.4984616},
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year = 2017,
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month = {jun},
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publisher = {{AIP} Publishing},
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volume = {146},
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number = {22},
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pages = {224108},
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author = {Emmanuel Giner and Celestino Angeli and Yann Garniron and Anthony Scemama and Jean-Paul Malrieu},
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title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves},
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journal = {The Journal of Chemical Physics}
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}
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@article{Garniron_2017,
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doi = {10.1063/1.4980034},
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url = {https://doi.org/10.1063%2F1.4980034},
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year = 2017,
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month = {apr},
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publisher = {{AIP} Publishing},
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volume = {146},
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number = {15},
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pages = {154107},
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author = {Yann Garniron and Emmanuel Giner and Jean-Paul Malrieu and Anthony Scemama},
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title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
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journal = {The Journal of Chemical Physics}
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}
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@article{Garniron_2017.2,
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doi = {10.1063/1.4992127},
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url = {https://doi.org/10.1063%2F1.4992127},
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year = 2017,
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month = {jul},
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publisher = {{AIP} Publishing},
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volume = {147},
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number = {3},
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pages = {034101},
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author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
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title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
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journal = {The Journal of Chemical Physics}
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}
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@article{Giner_2017.2,
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doi = {10.1016/j.comptc.2017.03.001},
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url = {https://doi.org/10.1016%2Fj.comptc.2017.03.001},
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year = 2017,
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month = {sep},
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publisher = {Elsevier {BV}},
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volume = {1116},
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pages = {134--140},
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author = {E. Giner and C. Angeli and A. Scemama and J.-P. Malrieu},
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title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
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journal = {Computational and Theoretical Chemistry}
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}
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|
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@article{Giner_2017.3,
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author = {Giner, Emmanuel and Tenti, Lorenzo and Angeli, Celestino and Ferré, Nicolas},
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title = {Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory},
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journal = {Journal of Chemical Theory and Computation},
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volume = {13},
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number = {2},
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pages = {475-487},
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year = {2017},
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doi = {10.1021/acs.jctc.6b00827},
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note ={PMID: 28094936},
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URL = {https://doi.org/10.1021/acs.jctc.6b00827},
|
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eprint = {https://doi.org/10.1021/acs.jctc.6b00827}
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}
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@article{Giner2016Mar,
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author = {Giner, Emmanuel and Angeli, Celestino},
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title = {{Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal}},
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journal = {J. Chem. Phys.},
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volume = {144},
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number = {10},
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pages = {104104},
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year = {2016},
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month = {Mar},
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issn = {0021-9606},
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publisher = {American Institute of Physics},
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doi = {10.1063/1.4943187}
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}
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@article{Giner_2016,
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doi = {10.1063/1.4940781},
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url = {https://doi.org/10.1063%2F1.4940781},
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year = 2016,
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month = {feb},
|
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publisher = {{AIP} Publishing},
|
|
volume = {144},
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number = {6},
|
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pages = {064101},
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|
author = {E. Giner and G. David and A. Scemama and J. P. Malrieu},
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title = {A simple approach to the state-specific {MR}-{CC} using the intermediate Hamiltonian formalism},
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journal = {The Journal of Chemical Physics}
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}
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|
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@article{Caffarel_2016,
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doi = {10.1063/1.4947093},
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url = {https://doi.org/10.1063%2F1.4947093},
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year = 2016,
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month = {apr},
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publisher = {{AIP} Publishing},
|
|
volume = {144},
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|
number = {15},
|
|
pages = {151103},
|
|
author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
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title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
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journal = {The Journal of Chemical Physics}
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|
}
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@incollection{Caffarel_2016.2,
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|
doi = {10.1021/bk-2016-1234.ch002},
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url = {https://doi.org/10.1021%2Fbk-2016-1234.ch002},
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year = 2016,
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|
month = {jan},
|
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publisher = {American Chemical Society},
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pages = {15--46},
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author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
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title = {Using CIPSI Nodes in Diffusion Monte Carlo},
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booktitle = {{ACS} Symposium Series}
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|
}
|
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@article{Giner_2015,
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|
doi = {10.1063/1.4905528},
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url = {https://doi.org/10.1063%2F1.4905528},
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year = 2015,
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month = {jan},
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publisher = {{AIP} Publishing},
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|
volume = {142},
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|
number = {4},
|
|
pages = {044115},
|
|
author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
|
|
title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions},
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|
journal = {The Journal of Chemical Physics}
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|
}
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|
|
|
@article{Giner2015Sep,
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author = {Giner, Emmanuel and Angeli, Celestino},
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title = {{Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4]2{-} molecules: Some insights from wave function theory}},
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journal = {J. Chem. Phys.},
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|
volume = {143},
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|
number = {12},
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pages = {124305},
|
|
year = {2015},
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|
month = {Sep},
|
|
issn = {0021-9606},
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|
publisher = {American Institute of Physics},
|
|
doi = {10.1063/1.4931639}
|
|
}
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|
|
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@article{Scemama_2014,
|
|
doi = {10.1063/1.4903985},
|
|
url = {https://doi.org/10.1063%2F1.4903985},
|
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year = 2014,
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month = {dec},
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publisher = {{AIP} Publishing},
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|
volume = {141},
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number = {24},
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|
pages = {244110},
|
|
author = {A. Scemama and T. Applencourt and E. Giner and M. Caffarel},
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|
title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms},
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journal = {The Journal of Chemical Physics}
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|
}
|
|
@article{Caffarel_2014,
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doi = {10.1021/ct5004252},
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|
url = {https://doi.org/10.1021%2Fct5004252},
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year = 2014,
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month = {nov},
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publisher = {American Chemical Society ({ACS})},
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volume = {10},
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number = {12},
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pages = {5286--5296},
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author = {Michel Caffarel and Emmanuel Giner and Anthony Scemama and Alejandro Ram{\'{\i}}rez-Sol{\'{\i}}s},
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|
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 CuCl2 Molecule},
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journal = {Journal of Chemical Theory and Computation}
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}
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|
@article{Giner_2013,
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doi = {10.1139/cjc-2013-0017},
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url = {https://doi.org/10.1139%2Fcjc-2013-0017},
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year = 2013,
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month = {sep},
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publisher = {Canadian Science Publishing},
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volume = {91},
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number = {9},
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pages = {879--885},
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author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
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title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
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journal = {Canadian Journal of Chemistry}
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}
|
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@article{Scemama2013Nov,
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author = {Scemama, Anthony and Giner, Emmanuel},
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title = {{An efficient implementation of Slater-Condon rules}},
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journal = {arXiv},
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year = {2013},
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month = {Nov},
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eprint = {1311.6244},
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url = {https://arxiv.org/abs/1311.6244}
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}
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