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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
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| GitHub | GitLab | ArXiv |
If you need to write a data management plan (DMP), you can use this one as an example: https://github.com/scemama/dmp-template.git
- 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.
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- From Monolithic Codes to Reusable Libraries 08/07/2026, TheMoSiA conference, Nancy, France
- Porting codes to GPUs 20/11/2025, Prospect Meeting 2025: “Means of calculation”, Themosia, Marseille.
- TREXIO: an open-source file format and library for quantum chemical data 30/06/2025, ReLibQC, Helsinki, Finland.
- Developing libraries to increase performance, interoperability and reproducibility 29/11/2024, Theory Days, Toulouse.
- Selected configuration interaction using a transcorrelated Hamiltonian 09/10/2024, Journées Théorie, Modélisation et Simulations - JTMS 2024, Toulouse.
- QMCkl: A Unified Approach to Accelerating Quantum Monte Carlo Codes 05/02/2024, Bridging Quantum Monte Carlo and High-Performance Simulations, Esch-sur-Alzette, Luxembourg. 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. doi: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
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