Anthony scemama

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Michel CaffarelCNRS-Université de ToulouseAdresse e-mail validée de irsamc.ups-tlse.fr
Pierre-Francois LoosCNRS senior researcherAdresse e-mail validée de irsamc.ups-tlse.fr
Emmanuel GinerChercheur, Sorbonne UniversitésAdresse e-mail validée de lct.jussieu.fr
Denis JacqueminProf. University of NantesAdresse e-mail validée de univ-nantes.fr
Thomas ApplencourtLeadership Computing Facility, Argonne National LaboratoryAdresse e-mail validée de anl.gov
Anouar BenaliComputational Scientist, Argonne National LaboratoryAdresse e-mail validée de anl.gov
Julien ToulouseLaboratoire de Chimie Théorique, Sorbonne Université & CNRS, IUF, Paris, FranceAdresse e-mail validée de lct.jussieu.fr
Alejandro Ramirez SolisProfessor of Physics. Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado deAdresse e-mail validée de uaem.mx
Roland AssarafCNRS - Sorbonne UniversitéAdresse e-mail validée de lct.jussieu.fr
Antonio MonariUniversité Paris Cité and CNRS, ITODYSAdresse e-mail validée de u-paris.fr
Mickaël VérilPhD student Université Toulouse III Paul SabatierAdresse e-mail validée de irsamc.ups-tlse.fr
Celestino AngeliAssociate Professor, University of FerraraAdresse e-mail validée de unife.it
Monika DashPhD Student, MESA+ Institute of Nanotechnology, University of TwenteAdresse e-mail validée de utwente.nl
William JALBYProfessor of Computer UVSQ CTO ECRAdresse e-mail validée de uvsq.fr
Jean-Philip PiquemalProfessor of Chemistry, Sorbonne UniversitéAdresse e-mail validée de sorbonne-universite.fr
Robin ChaudretSchrödingerAdresse e-mail validée de schrodinger.com
LELIEVRE, TONYProfessor of Applied Mathematics, Ecole des Ponts ParisTech and INRIAAdresse e-mail validée de cermics.enpc.fr
Gabriel StoltzCERMICS, Ecole des PontsAdresse e-mail validée de cermics.enpc.fr
Ramon Hernandez-LamonedaUniversidad Autónoma del Estado de MorelosAdresse e-mail validée de uaem.mx
Antonio Laganàretired professor university of Perugia, associate researcher at CNR SCITEC, President of Master-UPAdresse e-mail validée de unipg.it

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Anthony scemama

CNRS, Université Paul Sabatier, Toulouse

Adresse e-mail validée de irsamc.ups-tlse.fr - Page d'accueil

High-performance computing quantum Monte Carlo quantum chemistry


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
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	187	2018
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	120	2013
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	117	2017
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	97	2019
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	88	2019
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	87	2020
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	87	2018
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	77	2020
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	76	2015
Maximum probability domains from Quantum Monte Carlo calculations A Scemama, M Caffarel, A Savin Journal of Computational Chemistry 28 (1), 442-454, 2007	64	2007
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	59	2016
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	58	2018
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	56	2011
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	51	2018
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	51	2018
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	50	2004
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	48	2002
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	47	2014
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	46	2014
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	45	2006

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