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Anthony scemama
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A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
PF Loos, A Scemama, A Blondel, Y Garniron, M Caffarel, D Jacquemin
Journal of chemical theory and computation 14 (8), 4360-4379, 2018
1852018
Using perturbatively selected configuration interaction in quantum Monte Carlo calculations
E Giner, A Scemama, M Caffarel
Canadian Journal of Chemistry 91 (9), 879-885, 2013
1192013
Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
Y Garniron, A Scemama, PF Loos, M Caffarel
The Journal of chemical physics 147 (3), 034101, 2017
1162017
Reference energies for double excitations
PF Loos, M Boggio-Pasqua, A Scemama, M Caffarel, D Jacquemin
Journal of chemical theory and computation 15 (3), 1939-1956, 2019
962019
Quantum package 2.0: An open-source determinant-driven suite of programs
Y Garniron, T Applencourt, K Gasperich, A Benali, A Ferté, J Paquier, ...
Journal of chemical theory and computation 15 (6), 3591-3609, 2019
872019
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules
PF Loos, F Lipparini, M Boggio-Pasqua, A Scemama, D Jacquemin
Journal of Chemical Theory and Computation 16 (3), 1711-1741, 2020
862020
Selected configuration interaction dressed by perturbation
Y Garniron, A Scemama, E Giner, M Caffarel, PF Loos
The Journal of chemical physics 149 (6), 064103, 2018
852018
Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions
E Giner, A Scemama, M Caffarel
The Journal of chemical physics 142 (4), 044115, 2015
752015
The Quest For Highly Accurate Excitation Energies: A Computational Perspective
PF Loos, A Scemama, D Jacquemin
The Journal of Physical Chemistry Letters 11 (6), 2374-2383, 2020
742020
Maximum probability domains from Quantum Monte Carlo calculations
A Scemama, M Caffarel, A Savin
Journal of Computational Chemistry 28 (1), 442-454, 2007
642007
Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes
A Scemama, A Benali, D Jacquemin, M Caffarel, PF Loos
The Journal of chemical physics 149 (3), 034108, 2018
582018
Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule
M Caffarel, T Applencourt, E Giner, A Scemama
The Journal of Chemical Physics 144 (15), 151103, 2016
572016
Modeling charge resonance in cationic molecular clusters: combining DFT-tight binding with configuration interaction
M Rapacioli, F Spiegelman, A Scemama, A Mirtschink
Journal of chemical theory and computation 7 (1), 44-55, 2011
552011
Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS
A Scemama, Y Garniron, M Caffarel, PF Loos
American Chemical Society, 2018
512018
Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo
M Dash, S Moroni, A Scemama, C Filippi
Journal of chemical theory and computation 14 (8), 4176-4182, 2018
502018
Electron pair localization function: a practical tool to visualize electron localization in molecules from quantum Monte Carlo data.
A Scemama, P Chaquin, M Caffarel
The Journal of chemical physics 121 (4), 1725, 2004
492004
Theoretical study of the structure and properties of polyynes and monocyano-and dicyanopolyynes: Predictions for long chain compounds
A Scemama, P Chaquin, MC Gazeau, Y Bénilan
The Journal of Physical Chemistry A 106 (15), 3828-3837, 2002
482002
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
M Caffarel, E Giner, A Scemama, A Ramírez-Solís
Journal of Chemical Theory and Computation 10 (12), 5286-5296, 2014
472014
Accurate nonrelativistic ground-state energies of 3d transition metal atoms
A Scemama, T Applencourt, E Giner, M Caffarel
The Journal of Chemical Physics 141 (24), 244110, 2014
462014
An efficient sampling algorithm for variational Monte Carlo
A Scemama, T Lelièvre, G Stoltz, E Cancès, M Caffarel
The Journal of chemical physics 125, 114105, 2006
452006
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