QuantumPackage/docs/source/research.bib

%%% ARXIV TO BE UPDATED %%%
@article{Loos2020Jan,
        author = {Loos, Pierre-François and Scemama, Anthony and Jacquemin, Denis},
        title = {{The Quest For Highly Accurate Excitation Energies: A Computational Perspective}},
        journal = {arXiv},
        year = {2020},
        month = {Jan},
        eprint = {2001.00416},
        url = {https://arxiv.org/abs/2001.00416}
}

@article{Loos2019Dec,
        author = {Loos, Pierre-François and Lipparini, Filippo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis},
        title = {{A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules}},
        journal = {arXiv},
        year = {2019},
        month = {Dec},
        eprint = {1912.04173},
        url = {https://arxiv.org/abs/1912.04173}
}

@article{Loos2019Oct,
        author = {Loos, Pierre-François and Pradines, Barthélémy and Scemama, Anthony and Giner, Emmanuel and Toulouse, Julien},                                                            
        title = {{A Density-Based Basis-Set Incompleteness Correction for GW Methods}},
        journal = {arXiv},
        year = {2019},
        month = {Oct},
        eprint = {1910.12238},
        url = {https://arxiv.org/abs/1910.12238}
}

%%%% PUBLISHED PAPERS
@article{Hollett2020Jan,
        author = {Hollett, Joshua W. and Loos, Pierre-Fran{\c{c}}ois},
        title = {{Capturing static and dynamic correlation with {$\Delta$}NO-MP2 and {$\Delta$}NO-CCSD}},
        journal = {J. Chem. Phys.},
        volume = {152},
        number = {1},
        pages = {014101},
        year = {2020},
        month = {Jan},
        issn = {0021-9606},
        publisher = {American Institute of Physics},
        doi = {10.1063/1.5140669}
}

@article{Giner2019Oct,
        author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},
        title = {{Chemically accurate excitation energies with small basis sets}},
        journal = {J. Chem. Phys.},
        volume = {151},
        number = {14},
        pages = {144118},
        year = {2019},
        month = {Oct},
        issn = {0021-9606},
        publisher = {American Institute of Physics},
        doi = {10.1063/1.5122976}
}


@article{Burton2019Sep,
        author = {Burton, Hugh G. A. and Thom, Alex J. W.},
        title = {{General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction}},
        journal = {J. Chem. Theory Comput.},
        volume = {15},
        number = {9},
        pages = {4851--4861},
        year = {2019},
        month = {Sep},
        issn = {1549-9618},
        publisher = {American Chemical Society},
        doi = {10.1021/acs.jctc.9b00441}
}

@article{Dash_2019,
        author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
        title = {{Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries}},
        journal = {J. Chem. Theory Comput.},
        volume = {15},
        number = {9},
        pages = {4896--4906},
        year = {2019},
        month = {Sep},
        issn = {1549-9618},
        publisher = {American Chemical Society},
        doi = {10.1021/acs.jctc.9b00476}
}

@article{Ferte_2019,
        doi = {10.1063/1.5082638},
        url = {https://doi.org/10.1063%2F1.5082638},
        year = 2019,
        month = {feb},
        publisher = {{AIP} Publishing},
        volume = {150},
        number = {8},
        pages = {084103},
        author = {Anthony Fert{\'{e}} and Emmanuel Giner and Julien Toulouse},
        title = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density},
        journal = {The Journal of Chemical Physics}
}

@article{Caffarel_2019,
        doi = {10.1063/1.5114703},
        url = {https://doi.org/10.1063%2F1.5114703},
        year = 2019,
        month = {aug},
        publisher = {{AIP} Publishing},
        volume = {151},
        number = {6},
        pages = {064101},
        author = {Michel Caffarel},
        title = {Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals},
        journal = {The Journal of Chemical Physics}
}

@article{Loos_2019,
        doi = {10.1021/acs.jpclett.9b01176},
        url = {https://doi.org/10.1021%2Facs.jpclett.9b01176},
        year = 2019,
        month = {may},
        publisher = {American Chemical Society ({ACS})},
        volume = {10},
        number = {11},
        pages = {2931--2937},
        author = {Pierre-Fran{\c{c}}ois Loos and Barth{\'{e}}l{\'{e}}my Pradines and Anthony Scemama and Julien Toulouse and Emmanuel Giner},
        title = {A Density-Based Basis-Set Correction for Wave Function Theory},
        journal = {The Journal of Physical Chemistry Letters}
}


@article{Garniron_2019,
        doi = {10.1021/acs.jctc.9b00176},
        url = {https://doi.org/10.1021%2Facs.jctc.9b00176},
        year = 2019,
        month = {may},
        publisher = {American Chemical Society ({ACS})},
        author = {Yann Garniron and Thomas Applencourt and Kevin Gasperich and Anouar Benali and Anthony Fert{\'{e}} and Julien Paquier and Barth{\'{e}}l{\'{e}}my Pradines and Roland Assaraf and Peter Reinhardt and Julien Toulouse and Pierrette Barbaresco and Nicolas Renon and Gr{\'{e}}goire David and Jean-Paul Malrieu and Mickaël V{\'{e}}ril and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos and Emmanuel Giner and Anthony Scemama},
        title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs},
        journal = {Journal of Chemical Theory and Computation}
}

@article{Scemama_2019,
        doi = {10.1016/j.rechem.2019.100002},
        url = {https://doi.org/10.1016%2Fj.rechem.2019.100002},
        year = 2019,
        month = {may},
        publisher = {Elsevier {BV}},
        pages = {100002},
        author = {Anthony Scemama and Michel Caffarel and Anouar Benali and Denis Jacquemin and Pierre-Fran{\c{c}}ois Loos},
        title = {Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo},
        journal = {Results in Chemistry}
}


@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{Loos2019Mar,
        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.},
        volume = {15},
        number = {3},
        pages = {1939--1956},
        year = {2019},
        month = {Mar},
        issn = {1549-9618},
        publisher = {American Chemical Society},
        doi = {10.1021/acs.jctc.8b01205}
}

@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}
}