Table of Contents

Anthony Scemama
Ingénieur de Recherche CNRS
Laboratoire de Chimie et Physique Quantiques
IRSAMC, Université Paul Sabatier Toulouse III
118, route de Narbonne
31062 Toulouse Cedex 4
scemama AT irsamc.ups-tlse.fr
ORCID : 0000-0003-4955-7136

PhotoScemama2019_3.jpg

Twitter GitHub GitLab ResearchGate

Projects

Software

  • Quantum Package : A programming environment for wave function methods.
  • QMC=Chem : Quantum Monte Carlo for Chemistry
  • QCaml : Quantum chemistry with OCaml
  • IRPF90 : Fortran pre-processor helping the development of large scientific codes
  • EZFIO : Easy Fortran I/O library generator
  • F77_ZMQ : Fortran77 binding for the ZeroMQ communication library.

Oral presentations

  1. Software development strategy in the TREX Center of Excellence
    18/06/2020 CECAM Workshop : The importance of being H.P.C. Earnest, online Watch video
  2. A quantum chemistry calculation distributed among computing facilities with Quantum Package
    10/10/2019 Journées des Calculs et de données, Toulouse. Watch video
  3. Some applications of dressing to configuration interaction matrices
    03/09/2019 Computation and understanding in molecular science, Toulouse.
  4. Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
    12/06/2019 Rencontres Prospectives RFCT 2019 : "Modélisations multi-échelle", Nantes
  5. Extreme accuracy for benchmark systems
    25/04/2019 CECAM Workshop Microscopic simulations: forecasting the next two decades, Toulouse
  6. Development in wave function methods made easy with IRPF90 and the Quantum Package
    07/02/2019 Virtual Winter School on Computational Chemistry Watch video
  7. Chimie quantique vs machines parallèles
    11/10/2018 RCTF, Toulouse
  8. QMC=Chem : Vectorisation efficace sur processeurs scalaires
    21/09/2017 CALMIP, Toulouse
  9. QMC with large trial wave functions
    19/07/2017 TSRC, Telluride, USA
  10. IRPF90: A Fortran code generator for HPC
    13/07/2017 ALCF, Argonne, USA
  11. Accelerated MR-PT2 with a Hybrid Stochastic/Deterministic Algorithm
    22/05/2017 CECAM Theoretical Chemistry for Extended Systems, Toulouse
  12. Development in wave function methods made easy with IRPF90 and the Quantum Package
    23/03/2016 SRSMC, Nancy
  13. QMC with very large multideterminant expansions
    18/12/2015 Pacifichem QMC symposium, Honolulu
  14. Chimie quantique et parallélisme massif
    6/11/2015 Réunion TouCAM, Toulouse
  15. Retour sur le cloud Challenge France Grilles
    5/11/2015 Journées SUCCES, Paris Watch video
  16. ZeroMQ for massively parallel codes
    8/10/2015 Centre for Theoretical and Computational Chemistry, Oslo
  17. IRPF90 : a Fortran code generator for HPC
    7/10/2015 Centre for Theoretical and Computational Chemistry, Oslo
  18. A convenient solution to the multiple parentage problem: test of a MRCC method and prospects
    8/7/2015 Reunion du GDR Correl, Marseille
  19. Quantum chemistry in the Cloud
    2/7/2015 JDev 2015, Bordeaux Watch video
  20. IRPF90 : a Fortran code generator for HPC
    2/7/2015 JDev 2015, Bordeaux Watch video
  21. Chimie quantique et parallélisme massif
    13/3/2015 discussion meeting CECAM-Fr-IdF "Développement de codes de chimie théorique dans un environnement HPC", Orsay
  22. IRPF90 : a Fortran code generator for HPC
    3/2/2015 HPC Knowledge Portal meeting, Barcelona Watch video
  23. IRPF90 : a Fortran code generator for HPC
    25/10/2014 Conférence Python PyConFr, Lyon Watch video
  24. Un algorithme permettant de traiter plus d’un million d’atomes en chimie quantique
    30/9/2014 Maison de la simulation de l'Université de Reims Champagne-Ardenne
  25. Millions of atoms in DFTB
    23/1/2014 CECAM Workshop on two-dimensional inorganic materials, EPFL, Lausanne (Switzerland)
  26. Un million d'atomes en chimie quantique
    20/9/2013 Journée Mésochallenges Equip@Meso, IHP, Paris
  27. A fast Sparse SCF implementation: Application to DFTB
    25/6/2013 CECAM deMon Workshop, LCC, Toulouse
  28. Software optimization for petaflops/s scale Quantum Monte Carlo simulations
    4/12/2012 Maison de la simulation, Saclay
  29. Implémentation de simulations QMC massivement parallèles pourla chimie: Du laboratoire aux calculateurs pétaflopiques en passant par les mésocentres
    18/10/2012 Journée scientifique Equip@Meso, Strasbourg, Watch video
  30. QMC=Chem: a quantum Monte Carlo program for large-scale simulations in chemistry at the petascale level and beyond
    18/07/2012 10th International Meeting on High-Performance Computing for Computational Science (VECPAR 2012), Kobe (Japan)
  31. Quantum Monte Carlo simulations in chemistry at the petascale level and beyond
    28/06/2012 Forum Teratec, Ecole Polytechnique, Palaisau
  32. Quantum Monte Carlo simulations for Alzheimer’s disease on the Curie machine : Efficient strategies for extreme parallelism onpetascale platforms and beyond
    19/06/2012 International Supercomputing Conference, Intel Theater, Hamburg (Germany)
  33. Interprétation des liaisons chimiques à partir de fonctions d'ondes de grande précision
    15/06/2012 Laboratoire de Chimie de Coordination, Toulouse
  34. Gestion de clusters de calcul avec Rocks
    26/4/2012 Réunion Capitoul, Toulouse
  35. Quantum chemistry towards exascale with QMC=Chem
    17/11/2011 1000 x 0 = 0. Single-node optimisation does matter, Supercomputing conference 2011, Seattle (USA)
  36. QMC=Chem, a massively parallel Quantum Monte Carlo program
    27/04/2011 CEA, Bruyères-le-Chatel
  37. Localisation de paires d'électrons avec la fonction EPLF
    16/02/2011 LCC, Toulouse
  38. Localizing electron pairs with the Electron Pair Localization Function
    26/06/2010 20 Years ELF, Paris
  39. Large scale QMC calculations on the EGEE grid
    14/05/2010 INGRID 2010, Poznan (Poland)
  40. Valorisation et diffusion des logiciels de chimie quantique
    16/12/2009 IRSAMC, Toulouse
  41. Présentation de l'outil IRPF90
    13/11/2008 IRSAMC, Toulouse
  42. Programmation facile et robuste en Fortran: Présentation de l'outil IRPF90
    21/05/2008 LCT, Paris
  43. Version 1.0 de la bibliothèque Q5Cost
    20/11/2008 IRSAMC, Toulouse
  44. Version 1.0 of the Q5Cost library
    30/06/2008 ICCSA, Perugia (Italy)
  45. Description probabiliste de la liaison chimique
    12/07/2006 RCTF, Nancy
  46. Amélioration de l'échantillonnage en QMC
    09/02/2006 INRIA, Rocquencourt
  47. MCSCF en presence d'un facteur de corrélation de Jastrow
    15/04/2005 IRSAMC, Toulouse

Publications

2020

2019

2018

2017

2016

2014

2013

  • Simulations in Chemistry: The Quantum Monte Carlo Methods
    Michel Caffarel, Anthony Scemama
  • Simulations en chimie : l'approche Monte-Carlo quantique
    Michel Caffarel, Anthony Scemama

2012

  • Les supercalculateurs décryptent la chimie du vivant
    Michel Caffarel, Anthony Scemama

2011

2008

  • Q5Cost format and library: a tutorial about the common format for quantum chemistry interoperability
    Antonio Monari, Anthony Scemama, Stefano Evangelisti, Elda Rossi, Stefano Cozzini

2007

2006

2001

Author: Anthony Scemama

Created: 2020-11-22 Sun 01:25

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