Main Software
Contributions in
Useful tools
Oral presentations
Publication list
Reference Energies for Double Excitations , , , and (2019), in: Journal of Chemical Theory and Computation |
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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 |
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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) |
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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) |
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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) |
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Selected configuration interaction dressed by perturbation , , , and (2018), in: J. Chem. Phys., 149:6(064103) |
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Spin adaptation with determinant-based selected configuration interaction , and (2018), in: arXiv(1812.06902) |
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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] |
Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster , , and (2017), in: The Journal of Chemical Physics, 146:15(154107) |
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HDR: Corrélation électronique et parallélisme à grande échelle , Université Paul Sabatier - Toulouse III, 2017 |
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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) |
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Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects , , and (2017), in: Computational and Theoretical Chemistry, 1116(134-140) |
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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 |
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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) |
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Quantum Monte Carlo with very large multideterminant wavefunctions , , and (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 , , and (2016), in: J. Chem. Phys., 144:15(151103) |
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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 |
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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) |
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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] |
Accurate nonrelativistic ground-state energies of 3d transition metal atoms , , and (2014), in: J. Chem. Phys., 141:24(244110) |
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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) |
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IRPF90, un generateur de code FORTRAN pour le calcul scientifique (2014), in: HPC Magazine France, II:2(64) |
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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) |
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An efficient implementation of Slater-Condon rules and (2013), in: arXiv:1311.6244 [physics.comp-ph] |
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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) |
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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 |
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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) |
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Simulations en Chimie : Les bénéfices des méthodes Monte-Carlo Quantique and (2013), in: HPC Magazine, 6(46-52) |
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Simulations in Chemistry: The Quantum Monte Carlo Methods and (2013), in: HPC Magazine |
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Un million d'atomes en chimie quantique , and (2013), in: HPC Magazine |
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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) |
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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 |
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Les supercalculateurs decryptent la chimie du vivant and (2012), in: La Recherche:469(24--25) |
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) |
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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) |
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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) |
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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) |
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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) |
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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) |
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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) |
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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) |
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IRPF90: a programming environment for high performance computing (2009), in: ArXiv e-prints, [cs.SE](0909.5012v1) |
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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 |
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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) |
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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 |
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Improved Monte Carlo estimators for the one-body density , and (2007), in: Physical Review E, 75:3(035701) |
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Maximum probability domains from Quantum Monte Carlo calculations , and (2007), in: Journal of Computational Chemistry, 28 1(442--454) |
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Multireference Quantum Monte Carlo Study of the O4 Molecule , , and (2007), in: Physical Review Letters, 99:15(153001) |
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A few aspects of QMC for molecules , , , and , Oberwolfach Mathematisches Forschunginstitut, 2006 |
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An efficient sampling algorithm for variational Monte Carlo , , , and (2006), in: The Journal of Chemical Physics, 125:11(114105) |
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Simple and efficient approach to the optimization of correlated wave functions and (2006), in: Physical Review B, 73:24(241101) |
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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) |
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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] |
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) |
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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) |
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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] |
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) |
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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) |
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Teaching
Module HPC ISAE
Intensive Course of the European Master in Theoretical Chemistry and Computational Modelling (TCCM)
Ecole Développement Logiciel en Chimie Quantique
15-19/04/2013, Paris
Atelier COMPIL
31/05/2011, Toulouse