Search by documents

	1 2 3 Suivant Dernière	Relevance Author A→Z Author Z→A Title A→Z Title Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante 30 results per page 50 results per page 100 results per page Merci d'indiquer la raison de votre demande o Export XML-TEI BibTeX EndNote CSV PDF RTF Advanced export... Syndicated feeds RSS ATOM
	hal-01121580v1 Journal articles Michel Caffarel, Emmanuel Giner, Anthony Scemama, Alejandro Ramírez-Solís. 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 of Chemical Theory and Computation, American Chemical Society, 2014, 10 (12), pp.5286-5296. ⟨10.1021/ct5004252⟩
	hal-02485688v1 Journal articles Alice Cuzzocrea, Anthony Scemama, Wim Briels, Saverio Moroni, Claudia Filippi. Variational principles in quantum Monte Carlo: the troubled story of variance minimization Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (7), pp.4203-4212. ⟨10.1021/acs.jctc.0c00147⟩
	hal-01945031v1 Journal articles Pierre-Francois Loos, Martial Boggio-Pasqua, Anthony Scemama, Michel Caffarel, Denis Jacquemin. Reference Energies for Double Excitations Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (3), pp.1939-1956. ⟨10.1021/acs.jctc.8b01205⟩
	hal-00844617v1 Journal articles Mathias Rapacioli, Fernand Spiegelman, Anthony Scemama, André Mirtschink. Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction Journal of Chemical Theory and Computation, American Chemical Society, 2011, 7 (1), pp.44-55. ⟨10.1021/ct100412f⟩
	hal-02308310v1 Journal articles Monika Dash, Jonas Feldt, Saverio Moroni, Anthony Scemama, Claudia Filippi. Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (9), pp.4896-4906. ⟨10.1021/acs.jctc.9b00476⟩
	hal-01873356v1 Journal articles Monika Dash, Saverio Moroni, Anthony Scemama, Claudia Filippi. Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (8), pp.4176-4182. ⟨10.1021/acs.jctc.8b00393⟩
	hal-01858532v1 Journal articles Pierre-Francois Loos, Anthony Scemama, Aymeric Blondel, Yann Garniron, Michel Caffarel et al. A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (8), pp.4360 - 4379. ⟨10.1021/acs.jctc.8b00406⟩
	hal-01358981v1 Journal articles Anthony Scemama, Thomas Applencourt, Emmanuel Giner, Michel Caffarel. Quantum Monte Carlo with very large multideterminant wavefunctions Journal of Computational Chemistry, Wiley, 2016, 37 (20), pp.1866-1875. ⟨10.1002/jcc.24382⟩
	hal-01327039v1 Journal articles Michel Caffarel, Thomas Applencourt, Emmanuel Giner, Anthony Scemama. Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule Journal of Chemical Physics, American Institute of Physics, 2016, 144, pp.151103. ⟨10.1063/1.4947093⟩
	hal-01858534v1 Journal articles Yann Garniron, Anthony Scemama, Emmanuel Giner, Michel Caffarel, Pierre-Francois Loos. Selected configuration interaction dressed by perturbation Journal of Chemical Physics, American Institute of Physics, 2018, 149 (6), pp.064103. ⟨10.1063/1.5044503⟩
	hal-00875620v1 Journal articles Anthony Scemama, Tony Lelièvre, Gabriel Stoltz, Eric Cancès, Michel Caffarel. An efficient sampling algorithm for variational Monte Carlo. Journal of Chemical Physics, American Institute of Physics, 2006, 125 (11), pp.114105. ⟨10.1063/1.2354490⟩
	hal-01298011v1 Journal articles Emmanuel Giner, Grégoire David, Anthony Scemama, Jean-Paul Malrieu. A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism Journal of Chemical Physics, American Institute of Physics, 2016, 144 (6), pp.064101. ⟨10.1063/1.4940781⟩
	hal-01522756v1 Journal articles Yann Garniron, Emmanuel Giner, Jean-Paul Malrieu, Anthony Scemama. Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster Journal of Chemical Physics, American Institute of Physics, 2017, 146 (15), pp.154107. ⟨10.1063/1.4980034⟩
	hal-01539065v1 Journal articles Emmanuel Giner, Celestino Angeli, Yann Garniron, Anthony Scemama, Jean-Paul Malrieu. A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves Journal of Chemical Physics, American Institute of Physics, 2017, 146 (22), pp.224108. ⟨10.1063/1.4984616⟩
	hal-01858533v1 Journal articles Anthony Scemama, Anouar Benali, Denis Jacquemin, Michel Caffarel, Pierre-Francois Loos. Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes Journal of Chemical Physics, American Institute of Physics, 2018, 149 (3), pp.034108. ⟨10.1063/1.5041327⟩
	hal-00875418v1 Journal articles J. Amaro-Estrada, Anthony Scemama, Michel Caffarel, Alejandro Ramirez-Solis. On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study Journal of Chemical Physics, American Institute of Physics, 2011, 135 (10), pp.104311/1-104311/7. ⟨10.1063/1.3635403⟩
	hal-00736543v2 Journal articles Anthony Scemama, Michel Caffarel, Emmanuel Oseret, William Jalby. Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond Journal of Computational Chemistry, Wiley, 2013, 34 (11), pp.938-951. ⟨10.1002/jcc.23216⟩
	hal-01679416v1 Journal articles Anthony Scemama, Yann Garniron, Michel Caffarel, Pierre-Francois Loos. Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (3), pp.1395-1402. ⟨10.1021/acs.jctc.7b01250⟩
	hal-01121736v1 Journal articles Anthony Scemama, Thomas Applencourt, Emmanuel Giner, Michel Caffarel. Accurate nonrelativistic ground-state energies of 3d transition metal atoms Journal of Chemical Physics, American Institute of Physics, 2014, 141 (24), pp.244110. ⟨10.1063/1.4903985⟩
	hal-01136398v1 Journal articles Emmanuel Giner, Anthony Scemama, Michel Caffarel. Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions Journal of Chemical Physics, American Institute of Physics, 2015, 142 (4), pp.044115. ⟨10.1063/1.4905528⟩
	hal-01539064v1 Journal articles Yann Garniron, Anthony Scemama, Pierre-Francois Loos, Michel Caffarel. Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory Journal of Chemical Physics, American Institute of Physics, 2017, 147 (3), pp.034101. ⟨10.1063/1.4992127⟩
	hal-02475410v1 Journal articles Pierre-Francois Loos, Anthony Scemama, Ivan Duchemin, Denis Jacquemin, Xavier Blase. Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (9), pp.3536-3545. ⟨10.1021/acs.jpclett.0c00460⟩
	hal-01539073v1 Reports Anthony Scemama. IRPF90: a programming environment for high performance computing [Research Report] CNRS; Université Paul Sabatier - Toulouse (France). 2009
	hal-02462160v1 Reports Anthony Scemama. IRPF90 [Research Report] CNRS; Université Paul Sabatier (Toulouse 3). 2018
	hal-02022709v1 Book sections Pierre-Francois Loos, Anthony Scemama, Michel Caffarel. Self-Consistent Electron-Nucleus Cusp Correction for Molecular Orbitals Lorenzo Ugo Ancarani, Philip E. Hoggan. Advances in Quantum Chemistry, 79, pp.113-132, 2019, State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, ⟨10.1016/bs.aiq.2019.03.003⟩
	hal-02922278v2 Journal articles Pierre-Francois Loos, Yann Damour, Anthony Scemama. The performance of CIPSI on the ground state electronic energy of benzene Journal of Chemical Physics, American Institute of Physics, 2020, 153 (17), pp.176101. ⟨10.1063/5.0027617⟩
	hal-02921286v1 Journal articles Anthony Scemama, Emmanuel Giner, Anouar Benali, Pierre-Francois Loos. Taming the fixed-node error in diffusion Monte Carlo via range separation Journal of Chemical Physics, American Institute of Physics, 2020, 15 (17), pp.174107. ⟨10.1063/5.0026324⟩
	hal-03065485v1 Preprints, Working Papers, ... Anthony Scemama, Emmanuel Giner, Pierre-Francois Loos. Important algorithms for CIPSI 2020
	hal-03155718v1 Preprints, Working Papers, ... Monika Dash, Saverio Moroni, Claudia Filippi, Anthony Scemama. Tailoring CIPSI expansions for QMC calculations of electronic excitations: the case study of thiophene 2021
	hal-01539070v1 Journal articles Michel Caffarel, Anthony Scemama. Simulations in Chemistry: The Quantum Monte Carlo Methods HPC Magazine, 2013
	1 2 3 Suivant Dernière	Relevance Author A→Z Author Z→A Title A→Z Title Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante 30 results per page 50 results per page 100 results per page o Export XML-TEI BibTeX EndNote CSV PDF RTF Advanced export... Syndicated feeds RSS ATOM

Search by documents

Document types Minimize

Author Minimize

Subject field Minimize

Laboratory Minimize

Language Minimize

Type of deposit Minimize

Year Minimize

CONTACT