متابعة
Anthony scemama
Anthony scemama
CNRS, Université Paul Sabatier, Toulouse
بريد إلكتروني تم التحقق منه على irsamc.ups-tlse.fr - الصفحة الرئيسية
عنوان
عدد مرات الاقتباسات
عدد مرات الاقتباسات
السنة
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
3012018
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
1892020
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
1732019
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
1632013
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
1592019
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
1502020
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
1482017
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
1422020
Selected configuration interaction dressed by perturbation‏
Y Garniron, A Scemama, E Giner, M Caffarel, PF Loos‏
The Journal of Chemical Physics 149 (6), 2018‏
1322018
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
1052015
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
842020
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
782016
Maximum probability domains from Quantum Monte Carlo calculations‏
A Scemama, M Caffarel, A Savin‏
Journal of Computational Chemistry 28 (1), 442-454, 2007‏
742007
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
712018
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
692018
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
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
622018
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
612019
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
612004
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
522002
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مقالات 1–20