Table of Contents
- Projects
- Software
- Oral presentations
- Publications
- 2024
- 2023
- 2022
- 2021
- 2020
- 2019
- 2018
- 2017
- 2016
- 2015
- 2014
- 2013
- 2012
- 2011
- 2010
- 2009
- 2008
- 2007
- 2006
- 2005
- 2004
- 2003
- 2002
- 2001
- 2023
- 2022
- 2021
- 2020
- 2019
- 2018
- 2017
- 2016
- 2015
- 2014
- 2013
- 2012
- 2011
- 2010
- 2009
- 2008
- 2007
- 2006
- 2005
- 2004
- 2003
- 2002
- 2001
- 2022
- 2021
- 2020
- 2019
- 2018
- 2017
- 2016
- 2015
- 2014
- 2013
- 2012
- 2011
- 2010
- 2009
- 2008
- 2007
- 2006
- 2005
- 2004
- 2003
- 2002
- 2001
Anthony Scemama
Ingénieur de Recherche CNRS
Laboratoire de Chimie et Physique Quantiques
Fermi, Université Paul Sabatier Toulouse III
118, route de Narbonne
31062 Toulouse Cedex 4
scemama AT irsamc.ups-tlse.fr
ORCID : 0000-0003-4955-7136
| GitHub | GitLab | ResearchGate | ArXiv |
Projects
Software
- QMCkl : Quantum Monte Carlo kernel library
- TREXIO : TREX Input/Output library and format
- 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
- QMCkl: A Unified Approach to Accelerating Quantum Monte Carlo Codes
05/02/2024, Bridging Quantum Monte Carlo and High-Performance Simulations, Esch-sur-Alzette.
doi:10.5281/zenodo.10622933 - QCaml: Chimie quantique avec OCaml
27/06/2023, 3rd OCaml Meetup, Toulouse. - The TREXIO file format and library
5/04/2023, Emerging excited-state methods in electronic structure, Toulouse.
[https://dx.doi.org/10.5281/zenodo.7804737][10.5281/zenodo.7804737]] - Utilisation d'OCaml dans le contexte du HPC
17/01/2023, 2nd OCaml Meetup, Toulouse. - The TREXIO file format and library
8/06/2022, 10th OpenMolcas Developers' Workshop, online. Watch video
doi:10.5281/zenodo.6624127 - Diffusion Monte Carlo with range-separated DFT/CIPSI trial wave functions
19/12/2021, Pacifichem 2021, online.
doi:10.5281/zenodo.5792161 - Libraries developed in the TREX CoE
20/10/2021, INRIA Bordeaux. - TREX: an innovative view of HPC usage applied to QMC simulations
2/07/2021, ISC2021 virtual PRACE booth, online.
doi:10.5281/zenodo.5061984 - Library development within TREX
21/04/2021, A. Grüneis group meeting, online.
doi:10.5281/zenodo.4708403 - Guidelines for improving the performance of computer programs
16/04/2021, Institut Chimie Radicalaire & Centre de Calcul Intensif Aix-Marseille, online
doi:10.5281/zenodo.4696165 - Important aglorithms for CIPSI
14/12/2020 Special many-body discussion on zoom, online.
doi:10.5281/zenodo.4321272 - 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
doi:10.5281/zenodo.4321301 - A quantum chemistry calculation distributed among computing facilities with Quantum Package
10/10/2019 Journées des Calculs et de données, Toulouse. Watch video
doi:10.5281/zenodo.4321326 - Some applications of dressing to configuration interaction matrices
03/09/2019 Computation and understanding in molecular science, Toulouse. - Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
12/06/2019 Rencontres Prospectives RFCT 2019 : "Modélisations multi-échelle", Nantes - Extreme accuracy for benchmark systems
25/04/2019 CECAM Workshop Microscopic simulations: forecasting the next two decades, Toulouse - Development in wave function methods made easy with IRPF90 and the Quantum Package
07/02/2019 Virtual Winter School on Computational Chemistry Watch video - Chimie quantique vs machines parallèles
11/10/2018 RCTF, Toulouse - QMC=Chem : Vectorisation efficace sur processeurs scalaires
21/09/2017 CALMIP, Toulouse - QMC with large trial wave functions
19/07/2017 TSRC, Telluride, USA - IRPF90: A Fortran code generator for HPC
13/07/2017 ALCF, Argonne, USA - Accelerated MR-PT2 with a Hybrid Stochastic/Deterministic Algorithm
22/05/2017 CECAM Theoretical Chemistry for Extended Systems, Toulouse - Development in wave function methods made easy with IRPF90 and the Quantum Package
23/03/2016 SRSMC, Nancy - QMC with very large multideterminant expansions
18/12/2015 Pacifichem QMC symposium, Honolulu - Chimie quantique et parallélisme massif
6/11/2015 Réunion TouCAM, Toulouse - Retour sur le cloud Challenge France Grilles
5/11/2015 Journées SUCCES, Paris Watch video - ZeroMQ for massively parallel codes
8/10/2015 Centre for Theoretical and Computational Chemistry, Oslo - IRPF90 : a Fortran code generator for HPC
7/10/2015 Centre for Theoretical and Computational Chemistry, Oslo - A convenient solution to the multiple parentage problem: test of a MRCC method and prospects
8/7/2015 Reunion du GDR Correl, Marseille - Quantum chemistry in the Cloud
2/7/2015 JDev 2015, Bordeaux Watch video - IRPF90 : a Fortran code generator for HPC
2/7/2015 JDev 2015, Bordeaux Watch video - Chimie quantique et parallélisme massif
13/3/2015 discussion meeting CECAM-Fr-IdF "Développement de codes de chimie théorique dans un environnement HPC", Orsay - IRPF90 : a Fortran code generator for HPC
3/2/2015 HPC Knowledge Portal meeting, Barcelona Watch video - IRPF90 : a Fortran code generator for HPC
25/10/2014 Conférence Python PyConFr, Lyon Watch video - 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 - Millions of atoms in DFTB
23/1/2014 CECAM Workshop on two-dimensional inorganic materials, EPFL, Lausanne (Switzerland) - Un million d'atomes en chimie quantique
20/9/2013 Journée Mésochallenges Equip@Meso, IHP, Paris - A fast Sparse SCF implementation: Application to DFTB
25/6/2013 CECAM deMon Workshop, LCC, Toulouse - Software optimization for petaflops/s scale Quantum Monte Carlo simulations
4/12/2012 Maison de la simulation, Saclay - Implémentation de simulations QMC massivement parallèles pour la chimie: Du laboratoire aux calculateurs pétaflopiques en passant par les mésocentres
18/10/2012 Journée scientifique Equip@Meso, Strasbourg, Watch video - 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) - Quantum Monte Carlo simulations in chemistry at the petascale level and beyond
28/06/2012 Forum Teratec, Ecole Polytechnique, Palaisau - 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) - Interprétation des liaisons chimiques à partir de fonctions d'ondes de grande précision
15/06/2012 Laboratoire de Chimie de Coordination, Toulouse - Gestion de clusters de calcul avec Rocks
26/4/2012 Réunion Capitoul, Toulouse - Quantum chemistry towards exascale with QMC=Chem
17/11/2011 1000 x 0 = 0. Single-node optimisation does matter, Supercomputing conference 2011, Seattle (USA) - QMC=Chem, a massively parallel Quantum Monte Carlo program
27/04/2011 CEA, Bruyères-le-Chatel - Localisation de paires d'électrons avec la fonction EPLF
16/02/2011 LCC, Toulouse - Localizing electron pairs with the Electron Pair Localization Function
26/06/2010 20 Years ELF, Paris - Large scale QMC calculations on the EGEE grid
14/05/2010 INGRID 2010, Poznan (Poland) - Valorisation et diffusion des logiciels de chimie quantique
16/12/2009 IRSAMC, Toulouse - Présentation de l'outil IRPF90
13/11/2008 IRSAMC, Toulouse - Programmation facile et robuste en Fortran: Présentation de l'outil IRPF90
21/05/2008 LCT, Paris - Version 1.0 de la bibliothèque Q5Cost
20/11/2008 IRSAMC, Toulouse - Version 1.0 of the Q5Cost library
30/06/2008 ICCSA, Perugia (Italy) - Description probabiliste de la liaison chimique
12/07/2006 RCTF, Nancy - Amélioration de l'échantillonnage en QMC
09/02/2006 INRIA, Rocquencourt - MCSCF en presence d'un facteur de corrélation de Jastrow
15/04/2005 IRSAMC, Toulouse
Publications
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