350 lines
12 KiB
BibTeX
350 lines
12 KiB
BibTeX
%%% ARXIV TO BE UPDATED %%%
|
|
@misc{BibEntry2019Feb,
|
|
title = {{Quantum Package 2.0: An Open-Source Determinant-Driven Suite of
|
|
Programs}},
|
|
journal = {arXiv},
|
|
year = {2019},
|
|
month = {Feb},
|
|
note = {[Online; accessed 7. Mar. 2019]},
|
|
url = {https://arxiv.org/abs/1902.08154.pdf}
|
|
}
|
|
|
|
@article{Applencourt2018Dec,
|
|
author = {Applencourt, Thomas and Gasperich, Kevin and Scemama, Anthony},
|
|
title = {{Spin adaptation with determinant-based selected configuration interaction}},
|
|
journal = {arXiv},
|
|
year = {2018},
|
|
month = {Dec},
|
|
eprint = {1812.06902},
|
|
url = {https://arxiv.org/abs/1812.06902}
|
|
}
|
|
|
|
@article{Loos2019Jan,
|
|
author = {Loos, Pierre-Fran\c{c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
|
|
title = {{Reference Energies for Double Excitations}},
|
|
journal = {J. Chem. Theory Comput.},
|
|
year = {2019},
|
|
month = {Jan},
|
|
issn = {1549-9618},
|
|
publisher = {American Chemical Society},
|
|
doi = {10.1021/acs.jctc.8b01205}
|
|
}
|
|
|
|
|
|
|
|
|
|
%%%% PUBLISHED PAPERS
|
|
@article{PinedaFlores2019Feb,
|
|
author = {Pineda Flores, Sergio and Neuscamman, Eric},
|
|
title = {{Excited State Specific Multi-Slater Jastrow Wave Functions}},
|
|
journal = {J. Phys. Chem. A},
|
|
volume = {123},
|
|
number = {8},
|
|
pages = {1487--1497},
|
|
year = {2019},
|
|
month = {Feb},
|
|
issn = {1089-5639},
|
|
publisher = {American Chemical Society},
|
|
doi = {10.1021/acs.jpca.8b10671}
|
|
}
|
|
|
|
@phdthesis{yann_garniron_2019_2558127,
|
|
author = {Yann Garniron},
|
|
title = {{Development and parallel implementation of
|
|
selected configuration interaction methods}},
|
|
school = {Université de Toulouse},
|
|
year = 2019,
|
|
month = feb,
|
|
doi = {10.5281/zenodo.2558127},
|
|
url = {https://doi.org/10.5281/zenodo.2558127}
|
|
}
|
|
|
|
@article{Giner_2018,
|
|
doi = {10.1063/1.5052714},
|
|
url = {https://doi.org/10.1063%2F1.5052714},
|
|
year = 2018,
|
|
month = {nov},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {149},
|
|
number = {19},
|
|
pages = {194301},
|
|
author = {Emmanuel Giner and Barth{\'{e}}lemy Pradines and Anthony Fert{\'{e}} and Roland Assaraf and Andreas Savin and Julien Toulouse},
|
|
title = {Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
|
|
|
|
@article{Giner2018Oct,
|
|
author = {Giner, Emmanuel and Tew, David and Garniron, Yann and Alavi, Ali},
|
|
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.}},
|
|
journal = {J. Chem. Theory Comput.},
|
|
year = {2018},
|
|
month = {Oct},
|
|
issn = {1549-9618},
|
|
publisher = {American Chemical Society},
|
|
doi = {10.1021/acs.jctc.8b00591}
|
|
}
|
|
|
|
@article{Loos_2018,
|
|
doi = {10.1021/acs.jctc.8b00406},
|
|
url = {https://doi.org/10.1021%2Facs.jctc.8b00406},
|
|
year = 2018,
|
|
month = {jul},
|
|
publisher = {American Chemical Society ({ACS})},
|
|
volume = {14},
|
|
number = {8},
|
|
pages = {4360--4379},
|
|
author = {Pierre-Fran{\c{c}}ois Loos and Anthony Scemama and Aymeric Blondel and Yann Garniron and Michel Caffarel and Denis Jacquemin},
|
|
title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks},
|
|
journal = {Journal of Chemical Theory and Computation}
|
|
}
|
|
@article{Scemama_2018,
|
|
doi = {10.1021/acs.jctc.7b01250},
|
|
url = {https://doi.org/10.1021%2Facs.jctc.7b01250},
|
|
year = 2018,
|
|
month = {jan},
|
|
publisher = {American Chemical Society ({ACS})},
|
|
volume = {14},
|
|
number = {3},
|
|
pages = {1395--1402},
|
|
author = {Anthony Scemama and Yann Garniron and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
|
|
title = {Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of {FeS}},
|
|
journal = {Journal of Chemical Theory and Computation}
|
|
}
|
|
@article{Scemama_2018.2,
|
|
doi = {10.1063/1.5041327},
|
|
url = {https://doi.org/10.1063%2F1.5041327},
|
|
year = 2018,
|
|
month = {jul},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {149},
|
|
number = {3},
|
|
pages = {034108},
|
|
author = {Anthony Scemama and Anouar Benali and Denis Jacquemin and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
|
|
title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@article{Dash_2018,
|
|
doi = {10.1021/acs.jctc.8b00393},
|
|
url = {https://doi.org/10.1021%2Facs.jctc.8b00393},
|
|
year = 2018,
|
|
month = {jun},
|
|
publisher = {American Chemical Society ({ACS})},
|
|
volume = {14},
|
|
number = {8},
|
|
pages = {4176--4182},
|
|
author = {Monika Dash and Saverio Moroni and Anthony Scemama and Claudia Filippi},
|
|
title = {Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo},
|
|
journal = {Journal of Chemical Theory and Computation}
|
|
}
|
|
@article{Garniron_2018,
|
|
doi = {10.1063/1.5044503},
|
|
url = {https://doi.org/10.1063%2F1.5044503},
|
|
year = 2018,
|
|
month = {aug},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {149},
|
|
number = {6},
|
|
pages = {064103},
|
|
author = {Yann Garniron and Anthony Scemama and Emmanuel Giner and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
|
|
title = {Selected configuration interaction dressed by perturbation},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@article{Giner_2017,
|
|
doi = {10.1063/1.4984616},
|
|
url = {https://doi.org/10.1063%2F1.4984616},
|
|
year = 2017,
|
|
month = {jun},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {146},
|
|
number = {22},
|
|
pages = {224108},
|
|
author = {Emmanuel Giner and Celestino Angeli and Yann Garniron and Anthony Scemama and Jean-Paul Malrieu},
|
|
title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@article{Garniron_2017,
|
|
doi = {10.1063/1.4980034},
|
|
url = {https://doi.org/10.1063%2F1.4980034},
|
|
year = 2017,
|
|
month = {apr},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {146},
|
|
number = {15},
|
|
pages = {154107},
|
|
author = {Yann Garniron and Emmanuel Giner and Jean-Paul Malrieu and Anthony Scemama},
|
|
title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@article{Garniron_2017.2,
|
|
doi = {10.1063/1.4992127},
|
|
url = {https://doi.org/10.1063%2F1.4992127},
|
|
year = 2017,
|
|
month = {jul},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {147},
|
|
number = {3},
|
|
pages = {034101},
|
|
author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
|
|
title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@article{Giner_2017.2,
|
|
doi = {10.1016/j.comptc.2017.03.001},
|
|
url = {https://doi.org/10.1016%2Fj.comptc.2017.03.001},
|
|
year = 2017,
|
|
month = {sep},
|
|
publisher = {Elsevier {BV}},
|
|
volume = {1116},
|
|
pages = {134--140},
|
|
author = {E. Giner and C. Angeli and A. Scemama and J.-P. Malrieu},
|
|
title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
|
|
journal = {Computational and Theoretical Chemistry}
|
|
}
|
|
|
|
@article{Giner_2017.3,
|
|
author = {Giner, Emmanuel and Tenti, Lorenzo and Angeli, Celestino and Ferré, Nicolas},
|
|
title = {Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory},
|
|
journal = {Journal of Chemical Theory and Computation},
|
|
volume = {13},
|
|
number = {2},
|
|
pages = {475-487},
|
|
year = {2017},
|
|
doi = {10.1021/acs.jctc.6b00827},
|
|
note ={PMID: 28094936},
|
|
URL = {https://doi.org/10.1021/acs.jctc.6b00827},
|
|
eprint = {https://doi.org/10.1021/acs.jctc.6b00827}
|
|
}
|
|
@article{Giner2016Mar,
|
|
author = {Giner, Emmanuel and Angeli, Celestino},
|
|
title = {{Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal}},
|
|
journal = {J. Chem. Phys.},
|
|
volume = {144},
|
|
number = {10},
|
|
pages = {104104},
|
|
year = {2016},
|
|
month = {Mar},
|
|
issn = {0021-9606},
|
|
publisher = {American Institute of Physics},
|
|
doi = {10.1063/1.4943187}
|
|
}
|
|
@article{Giner_2016,
|
|
doi = {10.1063/1.4940781},
|
|
url = {https://doi.org/10.1063%2F1.4940781},
|
|
year = 2016,
|
|
month = {feb},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {144},
|
|
number = {6},
|
|
pages = {064101},
|
|
author = {E. Giner and G. David and A. Scemama and J. P. Malrieu},
|
|
title = {A simple approach to the state-specific {MR}-{CC} using the intermediate Hamiltonian formalism},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
|
|
@article{Caffarel_2016,
|
|
doi = {10.1063/1.4947093},
|
|
url = {https://doi.org/10.1063%2F1.4947093},
|
|
year = 2016,
|
|
month = {apr},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {144},
|
|
number = {15},
|
|
pages = {151103},
|
|
author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
|
|
title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@incollection{Caffarel_2016.2,
|
|
doi = {10.1021/bk-2016-1234.ch002},
|
|
url = {https://doi.org/10.1021%2Fbk-2016-1234.ch002},
|
|
year = 2016,
|
|
month = {jan},
|
|
publisher = {American Chemical Society},
|
|
pages = {15--46},
|
|
author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
|
|
title = {Using CIPSI Nodes in Diffusion Monte Carlo},
|
|
booktitle = {{ACS} Symposium Series}
|
|
}
|
|
@article{Giner_2015,
|
|
doi = {10.1063/1.4905528},
|
|
url = {https://doi.org/10.1063%2F1.4905528},
|
|
year = 2015,
|
|
month = {jan},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {142},
|
|
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},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
|
|
@article{Giner2015Sep,
|
|
author = {Giner, Emmanuel and Angeli, Celestino},
|
|
title = {{Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4]2{-} molecules: Some insights from wave function theory}},
|
|
journal = {J. Chem. Phys.},
|
|
volume = {143},
|
|
number = {12},
|
|
pages = {124305},
|
|
year = {2015},
|
|
month = {Sep},
|
|
issn = {0021-9606},
|
|
publisher = {American Institute of Physics},
|
|
doi = {10.1063/1.4931639}
|
|
}
|
|
|
|
@article{Scemama_2014,
|
|
doi = {10.1063/1.4903985},
|
|
url = {https://doi.org/10.1063%2F1.4903985},
|
|
year = 2014,
|
|
month = {dec},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {141},
|
|
number = {24},
|
|
pages = {244110},
|
|
author = {A. Scemama and T. Applencourt and E. Giner and M. Caffarel},
|
|
title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@article{Caffarel_2014,
|
|
doi = {10.1021/ct5004252},
|
|
url = {https://doi.org/10.1021%2Fct5004252},
|
|
year = 2014,
|
|
month = {nov},
|
|
publisher = {American Chemical Society ({ACS})},
|
|
volume = {10},
|
|
number = {12},
|
|
pages = {5286--5296},
|
|
author = {Michel Caffarel and Emmanuel Giner and Anthony Scemama and Alejandro Ram{\'{\i}}rez-Sol{\'{\i}}s},
|
|
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},
|
|
journal = {Journal of Chemical Theory and Computation}
|
|
}
|
|
@article{Giner_2013,
|
|
doi = {10.1139/cjc-2013-0017},
|
|
url = {https://doi.org/10.1139%2Fcjc-2013-0017},
|
|
year = 2013,
|
|
month = {sep},
|
|
publisher = {Canadian Science Publishing},
|
|
volume = {91},
|
|
number = {9},
|
|
pages = {879--885},
|
|
author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
|
|
title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
|
|
journal = {Canadian Journal of Chemistry}
|
|
}
|
|
|
|
@article{Scemama2013Nov,
|
|
author = {Scemama, Anthony and Giner, Emmanuel},
|
|
title = {{An efficient implementation of Slater-Condon rules}},
|
|
journal = {arXiv},
|
|
year = {2013},
|
|
month = {Nov},
|
|
eprint = {1311.6244},
|
|
url = {https://arxiv.org/abs/1311.6244}
|
|
}
|
|
|
|
|
|
|
|
|