Sledovat
Anthony scemama
Název
Citace
Citace
Rok
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
2772018
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
1662020
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
1582019
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
1502013
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
1462019
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), 2017
1342017
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
1282020
Selected configuration interaction dressed by perturbation
Y Garniron, A Scemama, E Giner, M Caffarel, PF Loos
The Journal of Chemical Physics 149 (6), 2018
1232018
QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
M Véril, A Scemama, M Caffarel, F Lipparini, M Boggio-Pasqua, ...
arXiv preprint arXiv:2011.14675, 2020
1192020
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), 2015
982015
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals
PF Loos, A Scemama, M Boggio-Pasqua, D Jacquemin
arXiv preprint arXiv:2003.04183, 2020
722020
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), 2016
712016
Maximum probability domains from Quantum Monte Carlo calculations
A Scemama, M Caffarel, A Savin
Journal of Computational Chemistry 28 (1), 442-454, 2007
712007
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
702018
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
682011
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), 2018
662018
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
602004
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
592018
Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries
M Dash, J Feldt, S Moroni, A Scemama, C Filippi
Journal of chemical theory and computation 15 (9), 4896-4906, 2019
562019
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
512002
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Články 1–20