Nombre de documents

33

CV de Anthony Scemama


Thèse1 document

  • Anthony Scemama. Réactivité en milieu atmosphérique et analyse Monte Carlo quantique de la localisation électronique. Autre. Université Pierre et Marie Curie - Paris VI, 2004. Français. <tel-00518025>

Article dans une revue28 documents

  • 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-01358981>
  • Emmanuel Giner, 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-01298011>
  • 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-01327039>
  • 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-01136398>
  • 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-01121580>
  • Anthony Scemama, Nicolas Renon, Mathias Rapacioli. A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding. Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10, pp.2344-2354. <10.1021/ct500115v>. <hal-00992187>
  • Elda Rossi, Stefano Evangelisti, Antonio Lagana, Antonio Monari, Sergio Rampino, et al.. Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model. Journal of Computational Chemistry, Wiley, 2014, 35 (8), pp.611-621. <10.1002/jcc.23492>. <hal-00983650>
  • 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-01121736>
  • 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-00736543v2>
  • Emmanuel Giner, Anthony Scemama, Michel Caffarel. Using perturbatively selected configuration interaction in quantum Monte Carlo calculations. Canadian Journal of Chemistry, NRC Research Press, 2013, 91 (9), pp.879-885. <10.1139/cjc-2013-0017>. <hal-00992090>
  • Robin Chaudret, Nohad Gresh, Andrés Cisneros, Anthony Scemama, Jean-Philip Piquemal. Further refinements of next-generation force fields -- Nonempirical localization of off-centered points in molecules. Canadian Journal of Chemistry, NRC Research Press, 2013, 91 (9), pp.804-810. <10.1139/cjc-2012-0547>. <hal-00875425>
  • Michel Caffarel, Anthony Scemama. Simulations en chimie : l'approche Monte-Carlo quantique. HPC magazine, HPC Media, 2013, pp.P. 44. <hal-00876862>
  • Michel Caffarel, Anthony Scemama. Les supercalculateurs décryptent la chimie du vivant. La Recherche : L'actualité des sciences, société d'éditions scientifiques, 2012, pp.24-25. <hal-00876667>
  • Anthony Scemama, Michel Caffarel, Robin Chaudret, Jean-Philip Piquemal. Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation. Journal of Chemical Theory and Computation, American Chemical Society, 2011, 7 (3), pp.618-624. <10.1021/ct1005938>. <hal-00874618>
  • Aurelien De La Lande, Dennis R Salahub, Jacques Maddaluno, Anthony Scemama, Julien Pilme, et al.. Spin-driven activation of dioxygen in various metalloenzymes and their inspired models.. Journal of Computational Chemistry, Wiley, 2011, 32 (6), pp.1178-82. <10.1002/jcc.21698>. <hal-00992047>
  • 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-00844617>
  • 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-00875418>
  • Michel Caffarel, Anthony Scemama, Alejandro Ramírez-Solís. The lithium-thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2010, 126 (3-4), pp.275-287. <10.1007/s00214-009-0713-y>. <hal-00874606>
  • Fabienne Alary, Jean-Louis Heully, Anthony Scemama, Bénédicte Garreau-De Bonneval, Kathleen Chane-Ching, et al.. Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2010, 126 (3-4), pp.243-255. <10.1007/s00214-009-0679-9>. <hal-00834777>
  • Anthony Scemama, Michel Caffarel, Alejandro Ramírez-Solís. Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function.. Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (31), pp.9014-21. <10.1021/jp902028g>. <hal-00875602>
  • Valentina Vetere, Antonio Monari, Anthony Scemama, Gian Luigi Bendazzoli, Stefano Evangelisti. A theoretical study of linear beryllium chains: full configuration interaction.. Journal of Chemical Physics, American Institute of Physics, 2009, 130 (2), pp.024301. <10.1063/1.3054709>. <hal-00875603>
  • Jacqueline Bergès, Nicolas Varmenot, Anthony Scemama, Zohreh Abedinzadeh, Krzysztof Bobrowski. Energies, stability and structure properties of radicals derived from organic sulfides containing an acetyl group after the *OH attack: ab initio and DFT calculations vs experiment.. Journal of Physical Chemistry A, American Chemical Society, 2008, 112 (30), pp.7015-26. <10.1021/jp711944v>. <hal-00875617>
  • Anthony Scemama, Michel Caffarel, Andreas Savin. Maximum probability domains from Quantum Monte Carlo calculations.. Journal of Computational Chemistry, Wiley, 2007, 28 (1), pp.442-54. <10.1002/jcc.20526>. <hal-00875618>
  • Roland Assaraf, Michel Caffarel, Anthony Scemama. Improved Monte Carlo estimators for the one-body density.. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2007, 75 (3 Pt 2), pp.035701. <10.1103/PhysRevE.75.035701>. <hal-00875613>
  • Michel Caffarel, Ramón Hernández-Lamoneda, Anthony Scemama, Alejandro Ramírez-Solís. Multireference quantum Monte Carlo study of the O4 molecule.. Physical Review Letters, American Physical Society, 2007, 99 (15), pp.153001-153004. <10.1103/PhysRevLett.99.153001>. <hal-00875614>
  • 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-00875620>
  • Anthony Scemama, Claudia Filippi. Simple and efficient approach to the optimization of correlated wave functions. Physical Review B : Condensed matter and materials physics, American Physical Society, 2006, pp.241101(R). <10.1142/S0219633605001581>. <hal-00180167>
  • Anthony Scemama, Patrick Chaquin, Michel Caffarel. Electron pair localization function: a practical tool to visualize electron localization in molecules from quantum Monte Carlo data.. Journal of Chemical Physics, American Institute of Physics, 2004, 121 (4), pp.1725-35. <10.1063/1.1765098>. <hal-00875621>

Pré-publication, Document de travail1 document

  • Roland Assaraf, Michel Caffarel, Anthony Scemama. Efficient Monte Carlo Calculations of the One-Body Density. LCPQ-2006. 12 pages with 3 postscript figures. 2006. <hal-00107403>

Chapitre d'ouvrage2 documents

  • Anthony Scemama, Michel Caffarel, Emmanuel Oseret, William Jalby. QMC=Chem: A Quantum Monte Carlo Program for Large-Scale Simulations in Chemistry at the Petascale Level and beyond. High Performance Computing for Computational Science - VECPAR 2012, Springer Berlin Heidelberg, pp.118-127, 2013, Lecture Notes in Computer Science, 978-3-642-38717-3. <10.1007/978-3-642-38718-0_14>. <hal-00875637>
  • Antonio Monari, Anthony Scemama, Michel Caffarel. Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid. Remote Instrumentation for eScience and Related Aspects, Springer New York, pp.195-207, 2012, 978-1-4614-0507-8. <10.1007/978-1-4614-0508-5_13>. <hal-00875641>

Communication dans un congrès1 document

  • Anthony Scemama, Antonio Monari, Celestino Angeli, Stefano Borini, Stefano Evangelisti, et al.. Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library. Gervasi, O; Murgante, B. International Conference on Computational Science and Its Applications (ICCSA 2008), Jun 2008, Perugia, Italy. SPRINGER-VERLAG, 5072, pp.1094-1107, 2008, Lecture Notes in Computer Science. <10.1007/978-3-540-69839-5_83>. <hal-00957993>