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
ORCID : 0000-0003-4955-7136
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.
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
Oral presentations
- 03/09/2019 Computation and understanding in molecular science, Toulouse.
- 12/06/2019 Rencontres Prospectives RFCT 2019 : "Modélisations multi-échelle", Nantes
- 25/04/2019 CECAM Workshop Microscopic simulations: forecasting the next two decades, Toulouse
- 07/02/2019 Virtual Winter School on Computational Chemistry
- 11/10/2018 RCTF, Toulouse
- 21/09/2017 CALMIP, Toulouse
- 19/07/2017 TSRC, Telluride, USA
- 13/07/2017 ALCF, Argonne, USA
- 22/05/2017 CECAM Theoretical Chemistry for Extended Systems, Toulouse
- 23/03/2016 SRSMC, Nancy
- 18/12/2015 Pacifichem QMC symposium, Honolulu
- 6/11/2015 Réunion TouCAM, Toulouse
- 5/11/2015 Journées SUCCES, Paris Watch video
- 8/10/2015 Centre for Theoretical and Computational Chemistry, Oslo
- 7/10/2015 Centre for Theoretical and Computational Chemistry, Oslo
- 8/7/2015 Reunion du GDR Correl, Marseille
- 2/7/2015 JDev 2015, Bordeaux Watch video
- 2/7/2015 JDev 2015, Bordeaux Watch video
- 13/3/2015 discussion meeting CECAM-Fr-IdF "Développement de codes de chimie théorique dans un environnement HPC", Orsay
- 3/2/2015 HPC Knowledge Portal meeting, Barcelona Watch video
- 25/10/2014 Conférence Python PyConFr, Lyon Watch video
- 30/9/2014 Maison de la simulation de l'Université de Reims Champagne-Ardenne
- 23/1/2014 CECAM Workshop on two-dimensional inorganic materials, EPFL, Lausanne (Switzerland)
- 20/9/2013 Journée Mésochallenges Equip@Meso, IHP, Paris
- 25/6/2013 CECAM deMon Workshop, LCC, Toulouse
- 4/12/2012 Maison de la simulation, Saclay
- 18/10/2012 Journée scientifique Equip@Meso, Strasbourg, Watch video
- 18/07/2012 10th International Meeting on High-Performance Computing for Computational Science (VECPAR 2012), Kobe (Japan)
- 28/06/2012 Forum Teratec, Ecole Polytechnique, Palaisau
- 19/06/2012 International Supercomputing Conference, Intel Theater, Hamburg (Germany)
- 15/06/2012 Laboratoire de Chimie de Coordination, Toulouse
- 26/4/2012 Réunion Capitoul, Toulouse
- 17/11/2011 1000 x 0 = 0. Single-node optimisation does matter, Supercomputing conference 2011, Seattle (USA)
- 27/04/2011 CEA, Bruyères-le-Chatel
- 16/02/2011 LCC, Toulouse
- 26/06/2010 20 Years ELF, Paris
- 14/05/2010 INGRID 2010, Poznan (Poland)
- 16/12/2009 IRSAMC, Toulouse
- 13/11/2008 IRSAMC, Toulouse
- 21/05/2008 LCT, Paris
- 20/11/2008 IRSAMC, Toulouse
- 30/06/2008 ICCSA, Perugia (Italy)
- 12/07/2006 RCTF, Nancy
- 09/02/2006 INRIA, Rocquencourt
- 15/04/2005 IRSAMC, Toulouse
Publication list
2019
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A Density-Based Basis-Set Correction for Wave Function Theory , , , and (2019), in: J. Phys. Chem. Lett., 10:11(2931--2937) |
[DOI] [URL] |
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Chemically Accurate Excitation Energies With Small Basis Sets , , and (2019), in: arXiv, [physics.chem-ph](1907.01245) |
[URL] |
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Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries , , , and (2019), in: Journal of Chemical Theory and Computation |
[DOI] [URL] |
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Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo , , , and (2019), in: Results in Chemistry(100002) |
[DOI] |
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Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs , , , , , , , , , , , , , , , , , and (2019), in: J. Chem. Theory Comput., 15:6(3591--3609) |
[DOI] [URL] |
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Reference Energies for Double Excitations , , , and (2019), in: Journal of Chemical Theory and Computation, 15:3(1939-1956) |
[DOI] [URL] |
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Self-consistent electron-nucleus cusp correction for molecular orbitals , and (2019), in: Adv. Quantum Chem. |
[DOI] |
2018
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A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks , , , , and (2018), in: Journal of Chemical Theory and Computation, 14:8(4360-4379) |
[DOI] [URL] |
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Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS , , and (2018), in: Journal of Chemical Theory and Computation, 14:3(1395-1402) |
[DOI] [URL] |
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Excitation energies from diffusion Monte Carlo using selected Configuration Interaction nodes , , , and (2018), in: The Journal of Chemical Physics, 149(034108) |
[DOI] [URL] |
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Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo , , and (2018), in: Journal of Chemical Theory and Computation, 14:8(4176–4182) |
[DOI] [URL] |
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Selected configuration interaction dressed by perturbation , , , and (2018), in: J. Chem. Phys., 149:6(064103) |
[DOI] |
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Spin adaptation with determinant-based selected configuration interaction , and (2018), in: arXiv(1812.06902) |
[URL] |
2017
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A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves , , , and (2017), in: The Journal of Chemical Physics, 146:22(224108) |
[DOI] [URL] |
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Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster , , and (2017), in: The Journal of Chemical Physics, 146:15(154107) |
[DOI] [URL] |
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HDR: Corrélation électronique et parallélisme à grande échelle , Université Paul Sabatier - Toulouse III, 2017 |
[URL] |
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Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory , , and (2017), in: The Journal of Chemical Physics, 147(034101) |
[DOI] [URL] |
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Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects , , and (2017), in: Computational and Theoretical Chemistry, 1116(134-140) |
[DOI] [URL] |
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Pre-exascale Architectures: OpenPOWER Performance and Usability Assessment for French Scientific Community , , , , , , , , , , , , , , , , , , , , , , , , , , , , and , in: Lecture Notes in Computer Science, pages 309--324, Springer International Publishing, 2017 |
[DOI] [URL] |
2016
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A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism , , and (2016), in: J. Chem. Phys., 144:6(064101) |
[DOI] [URL] |
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Quantum Monte Carlo with very large multideterminant wavefunctions , , and (2016), in: J. Comput. Chem., 37:20(1866--1875) |
[DOI] [URL] |
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Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule , , and (2016), in: J. Chem. Phys., 144:15(151103) |
[DOI] [URL] |
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Using CIPSI nodes in diffusion Monte Carlo , , and , chapter 2, pages 15-46, ACS Publications, Recent Progress in Quantum Monte Carlo, volume 1234, 2016 |
[DOI] [URL] |
2015
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Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions , and (2015), in: J. Chem. Phys, 142:4(044115) |
[DOI] [URL] |
2014
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A Sparse SCF algorithm and its parallel implementation: Application to DFTB , and (2014), in: Journal of Chemical Theory and Computation, 10:6(2344-2354) |
[DOI] [URL] |
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Accurate nonrelativistic ground-state energies of 3d transition metal atoms , , and (2014), in: J. Chem. Phys., 141:24(244110) |
[DOI] [URL] |
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Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model , , , , , , , , , , , , , , , , and (2014), in: Journal of Computational Chemistry, 35:8(611--621) |
[DOI] |
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IRPF90, un generateur de code FORTRAN pour le calcul scientifique (2014), in: HPC Magazine France, II:2(64) |
[URL] |
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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 , , and (2014), in: J. Chem. Theory Comput, 10:12(5286--5296) |
[DOI] [URL] |
2013
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An efficient implementation of Slater-Condon rules and (2013), in: arXiv:1311.6244 [physics.comp-ph] |
[URL] |
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Further refinements of next-generation force-fields: non empirical localization of off-centered-points in molecules. , , , and (2013), in: Canadian Journal of Chemistry, 91:9(804-810) |
[DOI] [URL] |
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QMC=Chem: A Quantum Monte Carlo Program for Large-Scale Simulations in Chemistry at the Petascale Level and beyond , , and , in: High Performance Computing for Computational Science - VECPAR 2012, pages 118-127, Springer Berlin Heidelberg, 2013 |
[DOI] |
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Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond , , and (2013), in: Journal of Computational Chemistry, 34:11(938--951) |
[DOI] [URL] |
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Simulations en Chimie : Les bénéfices des méthodes Monte-Carlo Quantique and (2013), in: HPC Magazine, 6(46-52) |
[URL] |
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Simulations in Chemistry: The Quantum Monte Carlo Methods and (2013), in: HPC Magazine |
[URL] |
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Un million d'atomes en chimie quantique , and (2013), in: HPC Magazine |
[URL] |
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Using perturbatively selected configuration interaction in quantum Monte Carlo calculations , and (2013), in: Canadian Journal of Chemistry, 91:9(879-885) |
[DOI] [URL] |
2012
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Large-scale quantum Monte Carlo electronic structure calculations on the EGEE grid , and , in: Remote Instrumentation for eScience and Related Aspects, pages 195--207, Springer, 2012 |
[DOI] [URL] |
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Les supercalculateurs decryptent la chimie du vivant and (2012), in: La Recherche:469(24--25) |
2011
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Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation , , and (2011), in: Journal of Chemical Theory and Computation, 7:3(618-624) |
[DOI] [URL] |
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Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction , , and (2011), in: Journal of Chemical Theory and Computation, 7:1(44-55) |
[DOI] [URL] |
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On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study , , and (2011), in: The Journal of Chemical Physics, 135:10(104311) |
[DOI] |
2010
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Spin-driven activation of dioxygen in various metalloenzymes and their inspired models , , , , , , , and (2010), in: Journal of Computational Chemistry, 32:6(1178–1182) |
[DOI] |
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Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods , , , , and (2010), in: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 126:3(243--255) |
[DOI] |
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The lithium-thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry , and (2010), in: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 126:3(275--287) |
[DOI] |
2009
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A theoretical study of linear beryllium chains: Full configuration interaction , , , and (2009), in: The Journal of Chemical Physics, 130:2(024301) |
[DOI] [URL] |
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Bond Breaking and Bond Making in Tetraoxygen: Analysis of the O2(X3Σg−) + O2(X3Σg−) <=> O4 Reaction Using the Electron Pair Localization Function , and (2009), in: The Journal of Physical Chemistry A, 113:31(9014-9021) |
[DOI] [URL] |
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IRPF90: a programming environment for high performance computing (2009), in: ArXiv e-prints, [cs.SE](0909.5012v1) |
[URL] |
2008
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Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library , , , , and , in: Computational Science and Its Applications ICCSA 2008, pages 1094--1107, Springer, 2008 |
[DOI] |
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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 , , , and (2008), in: The Journal of Physical Chemistry A, 112:30(7015-7026) |
[DOI] [URL] |
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Q5Cost format and library: a tutorial about the common format for quantum chemistry interoperability , , , and , ICTP, Lecture notes, volume 24, 2008 |
[URL] |
2007
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Improved Monte Carlo estimators for the one-body density , and (2007), in: Physical Review E, 75:3(035701) |
[DOI] |
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Maximum probability domains from Quantum Monte Carlo calculations , and (2007), in: Journal of Computational Chemistry, 28 1(442--454) |
[DOI] |
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Multireference Quantum Monte Carlo Study of the O4 Molecule , , and (2007), in: Physical Review Letters, 99:15(153001) |
[DOI] |
2006
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A few aspects of QMC for molecules , , , and , Oberwolfach Mathematisches Forschunginstitut, 2006 |
[URL] |
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An efficient sampling algorithm for variational Monte Carlo , , , and (2006), in: The Journal of Chemical Physics, 125:11(114105) |
[DOI] [URL] |
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Simple and efficient approach to the optimization of correlated wave functions and (2006), in: Physical Review B, 73:24(241101) |
[DOI] [URL] |
2005
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Investigating the volume maximizing the probability of finding $\nu$ electrons from variational Monte Carlo data (2005), in: Journal of Theoretical and Computational Chemistry, 4:2(397-409) |
[DOI] |
2004
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Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data , and (2004), in: The Journal of Chemical Physics, 121:4(1725-1735) |
[DOI] [URL] |
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Spectral, Kinetic, and Theoretical Studies of Sulfur-Centered Reactive Intermediates Derived from Thioethers Containing an Acetyl Group , , , , and (2004), in: The Journal of Physical Chemistry A, 108:30(6331--6346) |
[DOI] |
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Theoretical study of the electrocyclization product of butadiyne: structure, stability and possible formations and (2004), in: Chemical Physics Letters, 394:4-6(244--249) |
[DOI] [URL] |
2002
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Semi-empirical calculation of electronic absorption wavelengths of polyynes, monocyano- and dicyanopolyynes. Predictions for long chain compounds and carbon allotrope carbyne , , and (2002), in: Chemical Physics Letters, 361:5-6(520--524) |
[DOI] [URL] |
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Theoretical Study of the Structure and Properties of Polyynes and Monocyano- and Dicyanopolyynes: Predictions for Long Chain Compounds , , and (2002), in: The Journal of Physical Chemistry A, 106:15(3828--3837) |
[DOI] |
2001
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IR and UV spectroscopic data for polyynes: predictions for long carbon chain compounds in Titan's atmosphere , , , and (2001), in: Advances in Space Research, 27:2(283--288) |
[DOI] |
Teaching
Module HPC ISAE
2016-, Toulouse
Intensive Course of the European Master in Theoretical Chemistry and Computational Modelling (TCCM)
22-26/09/2014, Toulouse
Ecole Développement Logiciel en Chimie Quantique
15-19/04/2013, Paris
Atelier COMPIL
31/05/2011, Toulouse