images/Scemama2.jpg
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@irsamc.ups-tlse.fr
ORCID : 0000-0003-4955-7136
@scemama666
GitHub profile

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Software

IRPF90
Fortran pre-processor helping the development of large scientific codes in Fortran
EZFIO
The Easy Fortran I/O library generator
EPLF
Computes the Electron Pair Localization Function (EPLF) for a given wave function
QMC=Chem
Massively parallel general Quantum Monte Carlo code
The Quantum Package
A set of libraries and tools to easily write quantum chemistry programs.
F77_ZMQ
A Fortran77 binding for the ZeroMQ communication library.

Contributions in

Q5Cost
Library for a common file format for Quantum Chemistry
deMon Nano
DFTB branch of deMon

Useful tools

Slater-Condon rules
Computes Slater-Condon rules using SSE4.2 and popcnt for determinant-driven calculations
Multiuser
Allow multiple users to share the same linux account (for demos, and classes)
Gists
Useful bits of code

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Oral presentations

  1. QMC with large trial wave functions
    19/07/2017 TSRC, Telluride, USA
  2. IRPF90: A Fortran code generator for HPC
    13/07/2017 ALCF, Argonne, USA
  3. Accelerated MR-PT2 with a Hybrid Stochastic/Deterministic Algorithm
    22/05/2017 CECAM Theoretical Chemistry for Extended Systems, Toulouse
  4. Development in wave function methods made easy with IRPF90 and the Quantum Package
    23/03/2016 SRSMC, Nancy
  5. QMC with very large multideterminant expansions
    18/12/2015 Pacifichem QMC symposium, Honolulu
  6. Chimie quantique et parallélisme massif
    6/11/2015 Réunion TouCAM, Toulouse
  7. Retour sur le cloud Challenge France Grilles
    5/11/2015 Journées SUCCES, Paris Watch video
  8. ZeroMQ for massively parallel codes
    8/10/2015 Centre for Theoretical and Computational Chemistry, Oslo
  9. IRPF90 : a Fortran code generator for HPC
    7/10/2015 Centre for Theoretical and Computational Chemistry, Oslo
  10. A convenient solution to the multiple parentage problem: test of a MRCC method and prospects
    8/7/2015 Reunion du GDR Correl, Marseille
  11. Quantum chemistry in the Cloud
    2/7/2015 JDev 2015, Bordeaux Watch video
  12. IRPF90 : a Fortran code generator for HPC
    2/7/2015 JDev 2015, Bordeaux Watch video
  13. Chimie quantique et parallélisme massif
    13/3/2015 discussion meeting CECAM-Fr-IdF "Développement de codes de chimie théorique dans un environnement HPC", Orsay
  14. IRPF90 : a Fortran code generator for HPC
    3/2/2015 HPC Knowledge Portal meeting, Barcelona Watch video
  15. IRPF90 : a Fortran code generator for HPC
    25/10/2014 Conférence Python PyConFr, Lyon Watch video
  16. 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
  17. Millions of atoms in DFTB
    23/1/2014 CECAM Workshop on two-dimensional inorganic materials, EPFL, Lausanne (Switzerland)
  18. Un million d'atomes en chimie quantique
    20/9/2013 Journée Mésochallenges Equip@Meso, IHP, Paris
  19. A fast Sparse SCF implementation: Application to DFTB
    25/6/2013 CECAM deMon Workshop, LCC, Toulouse
  20. Software optimization for petaflops/s scale Quantum Monte Carlo simulations
    4/12/2012 Maison de la simulation, Saclay
  21. 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
  22. 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)
  23. Quantum Monte Carlo simulations in chemistry at the petascale level and beyond
    28/06/2012 Forum Teratec, Ecole Polytechnique, Palaisau
  24. 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)
  25. Interprétation des liaisons chimiques à partir de fonctions d'ondes de grande précision
    15/06/2012 Laboratoire de Chimie de Coordination, Toulouse
  26. Gestion de clusters de calcul avec Rocks
    26/4/2012 Réunion Capitoul, Toulouse
  27. Quantum chemistry towards exascale with QMC=Chem
    17/11/2011 1000 x 0 = 0. Single-node optimisation does matter, Supercomputing conference 2011, Seattle (USA)
  28. QMC=Chem, a massively parallel Quantum Monte Carlo program
    27/04/2011 CEA, Bruyères-le-Chatel
  29. Localisation de paires d'électrons avec la fonction EPLF
    16/02/2011 LCC, Toulouse
  30. Localizing electron pairs with the Electron Pair Localization Function
    26/06/2010 20 Years ELF, Paris
  31. Large scale QMC calculations on the EGEE grid
    14/05/2010 INGRID 2010, Poznan (Poland)
  32. Valorisation et diffusion des logiciels de chimie quantique
    16/12/2009 IRSAMC, Toulouse
  33. Présentation de l'outil IRPF90
    13/11/2008 IRSAMC, Toulouse
  34. Programmation facile et robuste en Fortran: Présentation de l'outil IRPF90
    21/05/2008 LCT, Paris
  35. Version 1.0 de la bibliothèque Q5Cost
    20/11/2008 IRSAMC, Toulouse
  36. Version 1.0 of the Q5Cost library
    30/06/2008 ICCSA, Perugia (Italy)
  37. Description probabiliste de la liaison chimique
    12/07/2006 RCTF, Nancy
  38. Amélioration de l'échantillonnage en QMC
    09/02/2006 INRIA, Rocquencourt
  39. MCSCF en presence d'un facteur de corrélation de Jastrow
    15/04/2005 IRSAMC, Toulouse

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Teaching

Tutorials in Theoretical Chemistry

2017, Luchon

Module HPC ISAE

2016-2017, Toulouse

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

22-26/09/2014, Toulouse

CECAM Workshop

Atomistic and molecular simulations on massively parallel architectures
16-19/07/2013, Paris

Ecole Développement Logiciel en Chimie Quantique

15-19/04/2013, Paris

Atelier COMPIL

31/05/2011, Toulouse

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Publication list

2017
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 and Jean Paul Malrieu (2017), in: The Journal of Chemical Physics, 146:22(224108)
[DOI]
[URL]
Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster
Yann Garniron , Emmanuel Giner , Jean Paul Malrieu and Anthony Scemama (2017), in: The Journal of Chemical Physics, 146:15(154107)
[DOI]
[URL]
Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
Yann Garniron , Anthony Scemama , Pierre-François Loos and Michel Caffarel (2017), in: ArXiv e-prints, physics.chem-ph(1703.05347)
[URL]
Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects
Emmanuel Giner , Celestino Angeli , Anthony Scemama and Jean Paul Malrieu (2017), in: Computational and Theoretical Chemistry
[DOI]
[URL]
2016
A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism
Emmanuel Giner , Grégoire David , Anthony Scemama and Jean Paul Malrieu (2016), in: J. Chem. Phys., 144:6(064101)
[DOI]
[URL]
Quantum Monte Carlo with very large multideterminant wavefunctions
Anthony Scemama , Thomas Applencourt , Emmanuel Giner and Michel Caffarel (2016), in: J. Comput. Chem., 37:20(1866--1875)
[DOI]
[URL]
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 and Anthony Scemama (2016), in: J. Chem. Phys., 144:15(151103)
[DOI]
[URL]
Using CIPSI nodes in diffusion Monte Carlo
Michel Caffarel , Thomas Applencourt , Emmanuel Giner and Anthony Scemama , chapter 2, pages 15-46, ACS Publications, Recent Progress in Quantum Monte Carlo, volume 1234, 2016
[DOI]
[URL]
2015
Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions
Emmanuel Giner , Anthony Scemama and Michel Caffarel (2015), in: J. Chem. Phys, 142:4(044115)
[DOI]
[URL]
2014
A Sparse SCF algorithm and its parallel implementation: Application to DFTB
Anthony Scemama , Nicolas Renon and Mathias Rapacioli (2014), in: Journal of Chemical Theory and Computation, 10:6(2344-2354)
[DOI]
[URL]
Accurate nonrelativistic ground-state energies of 3d transition metal atoms
Anthony Scemama , Thomas Applencourt , Emmanuel Giner and Michel Caffarel (2014), in: J. Chem. Phys., 141:24(244110)
[DOI]
[URL]
Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model
Elda Rossi , Stefano Evangelisti , Antonio Laganà , 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 Sanchez-Marin , Anthony Scemama , Peter G. Szalay and Attila Tajti (2014), in: Journal of Computational Chemistry, 35:8(611--621)
[DOI]
IRPF90, un generateur de code FORTRAN pour le calcul scientifique
Anthony Scemama (2014), in: HPC Magazine France, II:2(64)
[URL]
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 and Alejandro Ramírez-Solís (2014), in: J. Chem. Theory Comput, 10:12(5286--5296)
[DOI]
[URL]
2013
An efficient implementation of Slater-Condon rules
Anthony Scemama and Emmanuel Giner (2013), in: arXiv:1311.6244 [physics.comp-ph]
[URL]
Further refinements of next-generation force-fields: non empirical localization of off-centered-points in molecules.
Robin Chaudret , Nohad Gresh , G Andres Cisneros , Anthony Scemama and Jean-Philip Piquemal (2013), in: Canadian Journal of Chemistry, 91:9(804-810)
[DOI]
[URL]
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 and William Jalby , in: High Performance Computing for Computational Science - VECPAR 2012, pages 118-127, Springer Berlin Heidelberg, 2013
[DOI]
Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond
Anthony Scemama , Michel Caffarel , Emmanuel Oseret and William Jalby (2013), in: Journal of Computational Chemistry, 34:11(938--951)
[DOI]
[URL]
Simulations en Chimie : Les bénéfices des méthodes Monte-Carlo Quantique
Michel Caffarel and Anthony Scemama (2013), in: HPC Magazine, 6(46-52)
[URL]
Simulations in Chemistry: The Quantum Monte Carlo Methods
Michel Caffarel and Anthony Scemama (2013), in: HPC Magazine
[URL]
Un million d'atomes en chimie quantique
Anthony Scemama , M. Rapacioli and Nicolas Renon (2013), in: HPC Magazine
[URL]
Using perturbatively selected configuration interaction in quantum Monte Carlo calculations
Emmanuel Giner , Anthony Scemama and Michel Caffarel (2013), in: Canadian Journal of Chemistry, 91:9(879-885)
[DOI]
[URL]
2012
Large-scale quantum Monte Carlo electronic structure calculations on the EGEE grid
Antonio Monari , Anthony Scemama and Michel Caffarel , in: Remote Instrumentation for eScience and Related Aspects, pages 195--207, Springer, 2012
[DOI]
[URL]
Les supercalculateurs decryptent la chimie du vivant
Michel Caffarel and Anthony Scemama (2012), in: La Recherche:469(24--25)
2011
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 and Jean-Philip Piquemal (2011), in: Journal of Chemical Theory and Computation, 7:3(618-624)
[DOI]
[URL]
Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction
Mathias Rapacioli , Fernand Spiegelman , Anthony Scemama and André Mirtschink (2011), in: Journal of Chemical Theory and Computation, 7:1(44-55)
[DOI]
[URL]
On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study
J. I. Amaro-Estrada , Anthony Scemama , Michel Caffarel and Alejandro Ramírez-Solís (2011), in: The Journal of Chemical Physics, 135:10(104311)
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2010
Spin-driven activation of dioxygen in various metalloenzymes and their inspired models
Aurelien De La Lande , Dennis R. Salahub , Jacques Maddaluno , Anthony Scemama , Julien Pilmé , Olivier Parisel , Helene Gerard , Michel Caffarel and Jean-Philip Piquemal (2010), in: Journal of Computational Chemistry, 32:6(1178–1182)
[DOI]
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 and Michel Caffarel (2010), in: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 126:3(243--255)
[DOI]
The lithium-thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry
Michel Caffarel , Anthony Scemama and Alejandro Ramírez-Solís (2010), in: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 126:3(275--287)
[DOI]
2009
A theoretical study of linear beryllium chains: Full configuration interaction
Valentina Vetere , Antonio Monari , Anthony Scemama , Gian Luigi Bendazzoli and Stefano Evangelisti (2009), in: The Journal of Chemical Physics, 130:2(024301)
[DOI]
[URL]
Bond Breaking and Bond Making in Tetraoxygen: Analysis of the O2(X3Σg−) + O2(X3Σg−) <=> O4 Reaction Using the Electron Pair Localization Function
Anthony Scemama , Michel Caffarel and Alejandro Ramírez-Solís (2009), in: The Journal of Physical Chemistry A, 113:31(9014-9021)
[DOI]
[URL]
IRPF90: a programming environment for high performance computing
Anthony Scemama (2009), in: ArXiv e-prints, [cs.SE](0909.5012v1)
[URL]
2008
Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library
Anthony Scemama , Antonio Monari , Celestino Angeli , Stefano Borini , Stefano Evangelisti and Elda Rossi , in: Computational Science and Its Applications ICCSA 2008, pages 1094--1107, Springer, 2008
[DOI]
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 and Krzysztof Bobrowski (2008), in: The Journal of Physical Chemistry A, 112:30(7015-7026)
[DOI]
[URL]
Q5Cost format and library: a tutorial about the common format for quantum chemistry interoperability
Antonio Monari , Anthony Scemama , Stefano Evangelisti , Elda Rossi and S. Cozzini , ICTP, Lecture notes, volume 24, 2008
[URL]
2007
Improved Monte Carlo estimators for the one-body density
Roland Assaraf , Michel Caffarel and Anthony Scemama (2007), in: Physical Review E, 75:3(035701)
[DOI]
Maximum probability domains from Quantum Monte Carlo calculations
Anthony Scemama , Michel Caffarel and Andreas Savin (2007), in: Journal of Computational Chemistry, 28 1(442--454)
[DOI]
Multireference Quantum Monte Carlo Study of the O4 Molecule
Michel Caffarel , Ramón Hernández-Lamoneda , Anthony Scemama and Alejandro Ramírez-Solís (2007), in: Physical Review Letters, 99:15(153001)
[DOI]
2006
A few aspects of QMC for molecules
Michel Caffarel , Roland Assaraf , Anatole Khelif , Anthony Scemama and Alejandro Ramírez-Solís , Oberwolfach Mathematisches Forschunginstitut, 2006
[URL]
An efficient sampling algorithm for variational Monte Carlo
Anthony Scemama , Tony Lelièvre , Gabriel Stoltz , Eric Cancès and Michel Caffarel (2006), in: The Journal of Chemical Physics, 125:11(114105)
[DOI]
[URL]
Simple and efficient approach to the optimization of correlated wave functions
Anthony Scemama and Claudia Filippi (2006), in: Physical Review B, 73:24(241101)
[DOI]
[URL]
2005
Investigating the volume maximizing the probability of finding $\nu$ electrons from variational Monte Carlo data
Anthony Scemama (2005), in: Journal of Theoretical and Computational Chemistry, 4:2(397-409)
[DOI]
2004
Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data
Anthony Scemama , Patrick Chaquin and Michel Caffarel (2004), in: The Journal of Chemical Physics, 121:4(1725-1735)
[DOI]
[URL]
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 and Krzysztof Bobrowski (2004), in: The Journal of Physical Chemistry A, 108:30(6331--6346)
[DOI]
Theoretical study of the electrocyclization product of butadiyne: structure, stability and possible formations
Patrick Chaquin and Anthony Scemama (2004), in: Chemical Physics Letters, 394:4-6(244--249)
[DOI]
[URL]
2002
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 and Yves Bénilan (2002), in: Chemical Physics Letters, 361:5-6(520--524)
[DOI]
[URL]
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 and Yves Bénilan (2002), in: The Journal of Physical Chemistry A, 106:15(3828--3837)
[DOI]
2001
IR and UV spectroscopic data for polyynes: predictions for long carbon chain compounds in Titan's atmosphere
V Vuitton , Anthony Scemama , M-C Gazeau , P Chaquin and Y Benilan (2001), in: Advances in Space Research, 27:2(283--288)
[DOI]

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