QuantumPackage/docs/source/research.bib

%%% ARXIV TO BE UPDATED %%%
@article{Dash2019May,
        author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
        title = {{Excited states with selected CI-QMC: chemically accurate excitation energies and geometries}},
        journal = {arXiv},
        year = {2019},
        month = {May},
        eprint = {1905.06737},
        url = {https://arxiv.org/abs/1905.06737}
}

@article{Burton2019May,
        author = {Burton, Hugh G. A. and Thom, Alex J. W.},
        title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}},
        journal = {arXiv},
        year = {2019},
        month = {May},
        eprint = {1905.02626},
        url = {https://arxiv.org/abs/1905.02626}
}



%%%% PUBLISHED PAPERS
@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})},
        author = {Pierre-Francois Loos and Bartélémy 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 Ferte and Julien Paquier and Bartélémy Pradines and Roland Assaraf and Peter Reinhardt and Julien Toulouse and Pierrette Barbaresco and Nicolas Renon and Gregoire David and Jean-Paul Malrieu and Mickael Veril and Michel Caffarel and Pierre-Francois 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}
}