Anthony Scemama's web page

Go to Top

Main Software

Quantum Package

A programming environment for wave function methods.

QMC=Chem

Massively parallel general Quantum Monte Carlo code

IRPF90

Fortran pre-processor helping the development of large scientific codes in Fortran

EZFIO

The Easy Fortran I/O library generator

F77_ZMQ

A Fortran77 binding for the ZeroMQ communication library.

Go to Top

Oral presentations

1. A quantum chemistry calculation distributed among computing facilities with Quantum Package

   10/10/2019 Journées des Calculs et de données, Toulouse. Watch video
2. Some applications of dressing to configuration interaction matrices

   03/09/2019 Computation and understanding in molecular science, Toulouse.
3. Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

   12/06/2019 Rencontres Prospectives RFCT 2019 : "Modélisations multi-échelle", Nantes
4. Extreme accuracy for benchmark systems

   25/04/2019 CECAM Workshop Microscopic simulations: forecasting the next two decades, Toulouse
5. Development in wave function methods made easy with IRPF90 and the Quantum Package

   07/02/2019 Virtual Winter School on Computational Chemistry
6. Chimie quantique vs machines parallèles

   11/10/2018 RCTF, Toulouse
7. QMC=Chem : Vectorisation efficace sur processeurs scalaires

   21/09/2017 CALMIP, Toulouse
8. QMC with large trial wave functions

   19/07/2017 TSRC, Telluride, USA
9. IRPF90: A Fortran code generator for HPC

   13/07/2017 ALCF, Argonne, USA
10. Accelerated MR-PT2 with a Hybrid Stochastic/Deterministic Algorithm

    22/05/2017 CECAM Theoretical Chemistry for Extended Systems, Toulouse
11. Development in wave function methods made easy with IRPF90 and the Quantum Package

    23/03/2016 SRSMC, Nancy
12. QMC with very large multideterminant expansions

    18/12/2015 Pacifichem QMC symposium, Honolulu
13. Chimie quantique et parallélisme massif

    6/11/2015 Réunion TouCAM, Toulouse
14. Retour sur le cloud Challenge France Grilles

    5/11/2015 Journées SUCCES, Paris Watch video
15. ZeroMQ for massively parallel codes

    8/10/2015 Centre for Theoretical and Computational Chemistry, Oslo
16. IRPF90 : a Fortran code generator for HPC

    7/10/2015 Centre for Theoretical and Computational Chemistry, Oslo
17. A convenient solution to the multiple parentage problem: test of a MRCC method and prospects

    8/7/2015 Reunion du GDR Correl, Marseille
18. Quantum chemistry in the Cloud

    2/7/2015 JDev 2015, Bordeaux Watch video
19. IRPF90 : a Fortran code generator for HPC

    2/7/2015 JDev 2015, Bordeaux Watch video
20. Chimie quantique et parallélisme massif

    13/3/2015 discussion meeting CECAM-Fr-IdF "Développement de codes de chimie théorique dans un environnement HPC", Orsay
21. IRPF90 : a Fortran code generator for HPC

    3/2/2015 HPC Knowledge Portal meeting, Barcelona Watch video
22. IRPF90 : a Fortran code generator for HPC

    25/10/2014 Conférence Python PyConFr, Lyon Watch video
23. 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
24. Millions of atoms in DFTB

    23/1/2014 CECAM Workshop on two-dimensional inorganic materials, EPFL, Lausanne (Switzerland)
25. Un million d'atomes en chimie quantique

    20/9/2013 Journée Mésochallenges Equip@Meso, IHP, Paris
26. A fast Sparse SCF implementation: Application to DFTB

    25/6/2013 CECAM deMon Workshop, LCC, Toulouse
27. Software optimization for petaflops/s scale Quantum Monte Carlo simulations

    4/12/2012 Maison de la simulation, Saclay
28. 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
29. 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)
30. Quantum Monte Carlo simulations in chemistry at the petascale level and beyond

    28/06/2012 Forum Teratec, Ecole Polytechnique, Palaisau
31. 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)
32. Interprétation des liaisons chimiques à partir de fonctions d'ondes de grande précision

    15/06/2012 Laboratoire de Chimie de Coordination, Toulouse
33. Gestion de clusters de calcul avec Rocks

    26/4/2012 Réunion Capitoul, Toulouse
34. Quantum chemistry towards exascale with QMC=Chem

    17/11/2011 1000 x 0 = 0. Single-node optimisation does matter, Supercomputing conference 2011, Seattle (USA)
35. QMC=Chem, a massively parallel Quantum Monte Carlo program

    27/04/2011 CEA, Bruyères-le-Chatel
36. Localisation de paires d'électrons avec la fonction EPLF

    16/02/2011 LCC, Toulouse
37. Localizing electron pairs with the Electron Pair Localization Function

    26/06/2010 20 Years ELF, Paris
38. Large scale QMC calculations on the EGEE grid

    14/05/2010 INGRID 2010, Poznan (Poland)
39. Valorisation et diffusion des logiciels de chimie quantique

    16/12/2009 IRSAMC, Toulouse
40. Présentation de l'outil IRPF90

    13/11/2008 IRSAMC, Toulouse
41. Programmation facile et robuste en Fortran: Présentation de l'outil IRPF90

    21/05/2008 LCT, Paris
42. Version 1.0 de la bibliothèque Q5Cost

    20/11/2008 IRSAMC, Toulouse
43. Version 1.0 of the Q5Cost library

    30/06/2008 ICCSA, Perugia (Italy)
44. Description probabiliste de la liaison chimique

    12/07/2006 RCTF, Nancy
45. Amélioration de l'échantillonnage en QMC

    09/02/2006 INRIA, Rocquencourt
46. MCSCF en presence d'un facteur de corrélation de Jastrow

    15/04/2005 IRSAMC, Toulouse

Go to Top

Publication list

A basis-set error correction based on density-functional theory for strongly correlated molecular systems
Emmanuel Giner, Anthony Scemama, Pierre-François Loos, Julien Toulouse
PDF , ArXiv: 2001.11832

A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules
Pierre-François Loos, Filippo Lipparini, Martial Boggio-Pasqua, Anthony Scemama, Denis Jacquemin
PDF , ArXiv: 1912.04173, DOI: 10.1021/acs.jctc.9b01216

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferté, Julien Paquier, Barthélémy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Grégoire David, Jean-Paul Malrieu, Mickaël Veril, Michel Caffarel, Pierre-Francois Loos, Emmanuel Giner, Anthony Scemama
PDF , ArXiv: 1902.08154, DOI: 10.1021/acs.jctc.9b00176

Reference Energies for Double Excitations
Pierre-François Loos, Martial Boggio-Pasqua, Anthony Scemama, Michel Caffarel, Denis Jacquemin
PDF , ArXiv: 1811.12861, DOI: 10.1021/acs.jctc.8b01205

Self-Consistent Electron-Nucleus Cusp Correction for Molecular Orbitals
Pierre-Francois Loos, Anthony Scemama, Michel Caffarel
ArXiv: 1902.03406, DOI: 10.1016/bs.aiq.2019.03.003

A Density-Based Basis-Set Incompleteness Correction for GW Methods
Pierre-François Loos, Barthélémy Pradines, Anthony Scemama, Emmanuel Giner, Julien Toulouse
ArXiv: 1910.12238, DOI: 10.12238

A Density-Based Basis-Set Correction for Wave Function Theory
Pierre-François Loos, Barthélémy Pradines, Anthony Scemama, Julien Toulouse, Emmanuel Giner
DOI: 10.1021/acs.jpclett.9b01176

Chemically Accurate Excitation Energies With Small Basis Sets
Emmanuel Giner, Anthony Scemama, Julien Toulouse, Pierre-Francois Loos
PDF , ArXiv: 1907.01245, DOI: 10.1063/1.5122976

Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries
Monika Dash, Jonas Feldt, Saverio Moroni, Anthony Scemama, Claudia Filippi
PDF , ArXiv: 1905.06737, DOI: 10.1021/acs.jctc.9b00476

Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo
Anthony Scemama, Michel Caffarel, Anouar Benali, Denis Jacquemin, Pierre-Francois Loos
PDF , ArXiv: 1904.00678, DOI: 10.1016/j.rechem.2019.100002

Selected configuration interaction dressed by perturbation
Yann Garniron, Anthony Scemama, Emmanuel Giner, Michel Caffarel, Pierre-François Loos
PDF , ArXiv: 1806.04970, DOI: 10.1063/1.5044503

Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes
Anthony Scemama, Anouar Benali, Denis Jacquemin, Michel Caffarel, Pierre-François Loos
PDF , DOI: 10.1063/1.5041327

Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS
Anthony Scemama, Yann Garniron, Michel Caffarel, Pierre-François Loos
PDF , ArXiv: 1712.05034, DOI: 10.1021/acs.jctc.7b01250

Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo
Monika Dash, Saverio Moroni, Anthony Scemama, Claudia Filippi
PDF , ArXiv: 1804.09610, DOI: 10.1021/acs.jctc.8b00393

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
Pierre-Francois Loos, Anthony Scemama, Aymeric Blondel, Yann Garniron, Michel Caffarel, Denis Jacquemin
PDF , DOI: 10.1021/acs.jctc.8b00406

A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves
Emmanuel Giner, Celestino Angeli, Yann Garniron, Anthony Scemama, Jean-Paul Malrieu
PDF , ArXiv: 1702.03133, DOI: 10.1063/1.4984616

Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster
Yann Garniron, Emmanuel Giner, Jean-Paul Malrieu, Anthony Scemama
PDF , ArXiv: 1701.04764, DOI: 10.1063/1.4980034

Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
Yann Garniron, Anthony Scemama, Pierre-François Loos, Michel Caffarel
PDF , ArXiv: 1703.05347, DOI: 10.1063/1.4992127

Pre-exascale Architectures: OpenPOWER Performance and Usability Assessment for French Scientific Community
Gabriel Hautreux, Alfredo Buttari, Arnaud Beck, Victor Cameo, Dimitri Lecas, Dominique Aubert, Emeric Brun, Eric Boyer, Fausto Malvagi, Gabriel Staffelbach, Isabelle D’ast, Joeffrey Legaux, Ghislain Lartigue, Gilles Grasseau, Guillaume Latu, Juan Escobar, Julien Bigot, Julien Derouillat, Matthieu Haefele, Nicolas Renon, Philippe Parnaudeau, Philippe Wautelet, Pierre-François Lavallée, Pierre Kestener, Rémi Lacroix, Stephane Requena, Anthony Scemama, Vincent Moureau, Matthieu Etancelin, Yann Meurdesoif
PDF , DOI: 10.1007/978-3-319-67630-2_23

Corrélation électronique et parallélisme à grande échelle
Anthony Scemama
PDF

Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects
Emmanuel Giner, Celestino Angeli, Anthony Scemama, Jean-Paul Malrieu
DOI: 10.1016/j.comptc.2017.03.001

A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism
Emmanuel Giner, G David, Anthony Scemama, Jean-Paul Malrieu
PDF , DOI: 10.1063/1.4940781

Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule
Michel Caffarel, Thomas Applencourt, Emmanuel Giner, Anthony Scemama
PDF , DOI: 10.1063/1.4947093

Using CIPSI nodes in diffusion Monte Carlo
Michel Caffarel, Thomas Applencourt, Emmanuel Giner, Anthony Scemama
PDF , DOI: 10.1021/bk-2016-1234.ch002

Quantum Monte Carlo with very large multideterminant wavefunctions
Anthony Scemama, Thomas Applencourt, Emmanuel Giner, Michel Caffarel
PDF , ArXiv: 1510.00730, DOI: 10.1002/jcc.24382

Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions
Emmanuel Giner, Anthony Scemama, Michel Caffarel
PDF , ArXiv: 1408.3672, DOI: 10.1063/1.4905528

Accurate nonrelativistic ground-state energies of 3d transition metal atoms
Anthony Scemama, Thomas Applencourt, Emmanuel Giner, Michel Caffarel
PDF , DOI: 10.1063/1.4903985

IRPF90, un generateur de code FORTRAN pour le calcul scientifique
Anthony Scemama
PDF

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
Michel Caffarel, Emmanuel Giner, Anthony Scemama, Alejandro Ramírez-Solís
PDF , DOI: 10.1021/ct5004252

A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding
Anthony Scemama, Nicolas Renon, Mathias Rapacioli
PDF , DOI: 10.1021/ct500115v

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model
Elda Rossi, Stefano Evangelisti, Antonio Lagana, Antonio Monari, Sergio Rampino, Marco Verdicchio, Kim K. Baldridge, Gian Luigi Bendazzoli, Stefano Borini, Renzo Cimiraglia, Celestino Angeli, Peter Kallay, Hans P. Lüthi, Kenneth Ruud, José Sánchez-Marín, Anthony Scemama, Peter Szalay, Attila Tajti
DOI: 10.1002/jcc.23492

Further refinements of next-generation force fields -- Nonempirical localization of off-centered points in molecules
Robin Chaudret, Nohad Gresh, Andrés Cisneros, Anthony Scemama, Jean-Philip Piquemal
PDF , DOI: 10.1139/cjc-2012-0547

Using perturbatively selected configuration interaction in quantum Monte Carlo calculations
Emmanuel Giner, Anthony Scemama, Michel Caffarel
PDF , DOI: 10.1139/cjc-2013-0017

Un million d'atomes en chimie quantique
Anthony Scemama, Mathias Rapacioli, Nicolas Renon
PDF

Simulations en Chimie : Les bénéfices des méthodes Monte-Carlo Quantique
Michel Caffarel, Anthony Scemama
PDF

QMC=Chem: A Quantum Monte Carlo Program for Large-Scale Simulations in Chemistry at the Petascale Level and beyond
Anthony Scemama, Michel Caffarel, Emmanuel Oseret, William Jalby
PDF , DOI: 10.1007/978-3-642-38718-0_14

Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond
Anthony Scemama, Michel Caffarel, Emmanuel Oseret, William Jalby
PDF , ArXiv: 1209.6630, DOI: 10.1002/jcc.23216

Simulations en chimie : l'approche Monte-Carlo quantique
Michel Caffarel, Anthony Scemama


An efficient implementation of Slater-Condon rules
Anthony Scemama, Emmanuel Giner
PDF , ArXiv: 1311.6244

Simulations in Chemistry: The Quantum Monte Carlo Methods
Michel Caffarel, Anthony Scemama


Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid
Antonio Monari, Anthony Scemama, Michel Caffarel
PDF , DOI: 10.1007/978-1-4614-0508-5_13

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


On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study
J. Amaro-Estrada, Anthony Scemama, Michel Caffarel, Alejandro Ramirez-Solis
PDF , DOI: 10.1063/1.3635403

Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation
Anthony Scemama, Michel Caffarel, Robin Chaudret, Jean-Philip Piquemal
PDF , DOI: 10.1021/ct1005938

Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction
Mathias Rapacioli, Fernand Spiegelman, Anthony Scemama, André Mirtschink
PDF , DOI: 10.1021/ct100412f

Spin-driven activation of dioxygen in various metalloenzymes and their inspired models.
Aurelien de la Lande, Dennis R Salahub, Jacques Maddaluno, Anthony Scemama, Julien Pilme, Olivier Parisel, Helene Gerard, Michel Caffarel, Jean-Philip Piquemal
PDF , DOI: 10.1002/jcc.21698

Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods
Fabienne Alary, Jean-Louis Heully, Anthony Scemama, Bénédicte Garreau-de Bonneval, Kathleen Chane-Ching, Michel Caffarel
PDF , DOI: 10.1007/s00214-009-0679-9

The lithium-thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry
Michel Caffarel, Anthony Scemama, Alejandro Ramírez-Solís
PDF , DOI: 10.1007/s00214-009-0713-y

A theoretical study of linear beryllium chains: full configuration interaction.
Valentina Vetere, Antonio Monari, Anthony Scemama, Gian Luigi Bendazzoli, Stefano Evangelisti
PDF , DOI: 10.1063/1.3054709

Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function.
Michel Caffarel, Anthony Scemama, Alejandro Ramírez-Solís
PDF , DOI: 10.1021/jp902028g

IRPF90: a programming environment for high performance computing
Anthony Scemama
PDF , ArXiv: 0909.5012

Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library
Anthony Scemama, Antonio Monari, Celestino Angeli, Stefano Borini, Stefano Evangelisti, Elda Rossi
DOI: 10.1007/978-3-540-69839-5_83

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.
Jacqueline Bergès, Nicolas Varmenot, Anthony Scemama, Zohreh Abedinzadeh, Krzysztof Bobrowski
DOI: 10.1021/jp711944v

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


Improved Monte Carlo estimators for the one-body density.
Roland Assaraf, Michel Caffarel, Anthony Scemama
PDF , DOI: 10.1103/PhysRevE.75.035701

Multireference quantum Monte Carlo study of the O4 molecule.
Michel Caffarel, Ramón Hernández-Lamoneda, Anthony Scemama, Alejandro Ramírez-Solís
PDF , DOI: 10.1103/PhysRevLett.99.153001

Maximum probability domains from Quantum Monte Carlo Calculations
Anthony Scemama, Michel Caffarel, Andreas Savin
PDF , DOI: 10.1002/jcc.20526

An efficient sampling algorithm for variational Monte Carlo.
Anthony Scemama, Tony Lelièvre, Gabriel Stoltz, Eric Cancès, Michel Caffarel
PDF , DOI: 10.1063/1.2354490

Simple and efficient approach to the optimization of correlated wave functions
Anthony Scemama, Claudia Filippi
PDF

A few aspects of QMC for molecules
Michel Caffarel, Roland Assaraf, Anatole Khelif, Anthony Scemama, Alejandro Ramirez-Solis
PDF

Efficient Monte Carlo Calculations of the One-Body Density
Roland Assaraf, Michel Caffarel, Anthony Scemama
PDF , ArXiv: physics/0610132

Investigating the volume maximizing the probability of finding ν electrons from variational monte carlo data
Anthony Scemama
PDF , DOI: 10.1142/S0219633605001581

Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data
Anthony Scemama, Patrick Chaquin, Michel Caffarel
PDF , DOI: 10.1063/1.1765098

Réactivité en milieu atmosphérique et analyse Monte Carlo quantique de la localisation électronique
Anthony Scemama
PDF

Theoretical study of the electrocyclization product of butadiyne: structure, stability and possible formations
Patrick Chaquin, Anthony Scemama
DOI: 10.1016/j.cplett.2004.06.106

Spectral, Kinetic, and Theoretical Studies of Sulfur-Centered Reactive Intermediates Derived from Thioethers Containing an Acetyl Group
Nicolas Varmenot, Jacqueline Bergès, Zohreh Abedinzadeh, Anthony Scemama, Grazyna Strzelczak, Krzysztof Bobrowski
DOI: 10.1021/jp031159b

Semi-empirical calculation of electronic absorption wavelengths of polyynes, monocyano- and dicyanopolyynes. Predictions for long chain compounds and carbon allotrope carbyne
Anthony Scemama, Patrick Chaquin, Marie-Claire Gazeau, Yves Bénilan
PDF , DOI: 10.1016/S0009-2614(02)00988-0

Theoretical Study of the Structure and Properties of Polyynes and Monocyano- and Dicyanopolyynes: Predictions for Long Chain Compounds
Anthony Scemama, Patrick Chaquin, Marie-Claire Gazeau, Yves Bénilan
DOI: 10.1021/jp013043q

IR and UV spectroscopic data for polyynes: predictions for long carbon chain compounds in Titan's atmosphere
Véronique Vuitton, Anthony Scemama, Marie-Claire Gazeau, Patrick Chaquin, Yves Bénilan
DOI: 10.1016/S0273-1177(01)00059-X

Go to Top

Teaching

Module HPC ISAE

• Introduction à MPI : Calcul de Pi, fichiers
• Problème de Poisson, fichiers
• Optimisation

Intensive Course of the European Master in Theoretical Chemistry and Computational Modelling (TCCM)

• Parallel programming
• Source files

Ecole Développement Logiciel en Chimie Quantique

15-19/04/2013, Paris

• Bash

Atelier COMPIL

31/05/2011, Toulouse

• Présentation de l’outil IRPF90

  Exercise: Verlet algorithm

Go to Top