Publications

Our recent publications

• Using CIPSI nodes in diffusion Monte Carlo Michel Caffarel, Thomas Applencourt, Emmanuel Giner, and Anthony Scemama, arXiv:1607.06742v2 [physics.chem-ph] (2016).
• Quantum Monte Carlo with very large multideterminant wavefunctions A. Scemama, T. Applencourt, E. Giner, and M. Caffarel J. Comput. Chem. 37, 1866-1875 (2016).
• Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule M. Caffarel, T. Applencourt, E. Giner, and A. Scemama J. Chem. Phys. 144, 151103 (2016).
• Talking Across Fields: A Physicist's Presentation of some Mathematical Aspects of Quantum Monte Carlo Methods Michel Caffarel Annales de la Faculté des Sciences de Toulouse, 24 p.940 (2015).
• Quantum Monte Carlo Study of the Reactions of CH with Acrolein Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr. J. Phys. Chem A. 119(18)pp.4214-23 (2015).
• Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 044115 (2015).
• Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2... (extended version, 2014).
• Accurate non-relativistic ground-state energies of 3d-transition metal atoms A. Scemama, T. Applencourt, E. Giner, and M. Caffarel J. Chem. Phys. 142, 244110 (2014).
• Configuration Interaction and QMC: The best of both worlds E. Giner, PhD thesis, University of Toulouse (October 20, 2014).
• 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 J. Chem. Theory Comput. 10(12), 5286-5296 (2014).
• Simulations in chemistry: the Quantum Monte Carlo methods Michel Caffarel et Anthony Scemama, HPC Magazine, April (2014)
• Using perturbatively selected configuration interaction in quantum Monte Carlo calculations E. Giner, A. Scemama, and M. Caffarel, Can. J. Chem. 91(9), 879-885 (2013)
• Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond A. Scemama, M. Caffarel, E. Oseret, and W. Jalby J. Comp. Chem. 34, p.938-951 (2013)
• Les supercalculateurs décryptent la chimie du vivant M. Caffarel and A. Scemama in La Recherche "Les supercalculateurs relèvent le défi" Novembre 2012.
• QMC=Chem: a quantum Monte Carlo program for large-scale simulations in chemistry at the petascale level and beyond A. Scemama, M. Caffarel, E. Oseret and W. Jalby Proceedings of the 10th International Meeting on High-Performance Computing for Computational Science (VECPAR 2012) Lecture Notes in Computer Science (Springer) to appear in Vol. 7851
• Quantum Monte Carlo Methods in Chemistry M. Caffarel, Encyclopedia of Applied and Computational Mathematics, ed. Bjorn Engquist, Springer in press (2012).
• On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster studyJ. I. Amaro-Estrada, A. Scemama, M. Caffarel, and A. Ramírez-Solís, J. Chem. Phys. 135, 104311 (2011).
• Chaotic versus Nonchaotic Stochastic Dynamics in Monte Carlo Simulations: A Route for Accurate Energy Differences of N-body systemsR. Assaraf, M. Caffarel, and A. Kollias, Phys. Rev. Letters 106, 150601 (2011).
• Quantum Monte Carlo calculation of the singlet n ---> pi* (CO) excitation energy in acrolein using state-specific optimized wavefunctionsJ. Toulouse, M. Caffarel, P.E. Hoggan, P. Reinhardt, and C.J. Umrigar, to appear in Progress in Theoretical Chemistry and Physics, http://fr.arxiv.org/abs/1012.5279
• Electron Pair Localization Function (EPLF) for Density Functional Theory and ab initio wave function-based methods: a new tool for chemical interpretationA. Scemama, M. Caffarel, R. Chaudret, and J.P. Piquemal, J. Chem. Theory Comput. 7(3) 618-624 (2011).
• Quantum Monte Carlo with Jastrow Valence-Bond wave functions: application to bond breaking of some first-row diatomic moleculesB. Braida, J. Toulouse, M. Caffarel, and C.J. Umrigar, J. Chem. Phys. 134, 084108 (2011).
• Spin-driven activation of dioxygen in various metalloenzymes and their inspired models A. de la Lande, J. Maddaluno, A. Scemama, J. Pilmé, D. Salahub, O. Parisel, H. Gérard, M. Caffarel, J.-P. Piquemal J. Comput. Chem. 32(6), 1178-1182 (2011).
• Large-scale quantum Monte Carlo electronic structure calculations on the EGEE grid A. Monari, A. Scemama, and M. Caffarel, Proceedings of the 5th International Workshop on Distributed Cooperative Laboratories: Instrumenting the Grid (2010).
• Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo T. Bouabça, B. Braida, and M. Caffarel, J. Chem. Phys. 133, 044111 (2010).
• The lithium-thiophene interaction: a critical study using highly-correlated electronic structure approaches of quantum chemistry, M. Caffarel, A. Scemama, A. Ramirez-Solis, Theor. Chem. Acc. 126(3) 275, (2010).
• Structural and optical properties of a neutral Nickel bisdithiolene complex. Density Functional versus Ab initio methods F. Alary, J.-L. Heully, A. Scemama, B. Garreau-de-Bonneval, K.I. Chane-Ching, and M. Caffarel, Theor. Chem. Acc. 126(3) 243, (2010).
• IRPF90: a programming environment for high performance computing A. Scemama, arXiv:0909.5012v1 [cs.SE] (2009).
• Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function A. Scemama, M. Caffarel, A. Ramírez-Solís, J. Phys. Chem. A 113(31) 9014–9021 (2009).
• A study of the fixed-node error in quantum Monte Carlo calculations of electronic transitions: The case of the singlet n→π∗ (CO) transition of the acrolein Thomas Bouabça, Nadia Ben Amor, Daniel Maynau, and Michel Caffarel, J. Chem. Phys. 130, 114107 (2009).
• Fixed-Node Quantum Monte Carlo for Chemistry M. Caffarel and A. Ramirez-Solis, in The proceedings of the 14th International Conference: "Recent Progress in Many-Body Theories", edited by Jordi Boronat, Gregory Astrakharchik, and Ferran Mazzanti, World Scientific (2008).
• Multireference quantum Monte Carlo study of the O_4 molecule M. Caffarel, R. Hernandez-Lamoneda, A. Scemama, A. Ramirez-Solis, Phys. Rev. Lett., 99, 153001 (2007).
• Improved Monte Carlo estimators for the one-body density R. Assaraf, M. Caffarel, A. Scemama, Phys. Rev. E. Rapid Comm. Vol. 75, pp. 035701 (2007).
• The Fermion Monte Carlo Revisited R. Assaraf, M. Caffarel, and A. Khelif, J. Phys. A : Math. Theor. vol.40, 1181 (2007).
• The application of quantum Monte Carlo to the spectroscopy of metallic molecules A. Ramirez-Solis and M. Caffarel, Recent Res. Develop. Chem. Phys. Editor R. Hernandez-Lamoneda. Transworld Research Kerala, India (2007).
• Maximum probability domains from quantum Monte Carlo calculations A. Scemama, M. Caffarel, A. Savin, J. Comp. Chem., Vol. 28, pp. 442-454 (2006).
• A few aspects of QMC for molecules M. Caffarel, R. Assaraf, A. Khelif, A. Scemama, A. Ramirez-Solis, in "Mathematical and Numerical Aspects of Quantum Chemistry Problems", Mathematisches Forschunginstitut Oberwolfach, p.7 Report No.47/2006 (2006).
• An efficient sampling algorithm for variational Monte Carlo A. Scemama, T. Lelièvre, G. Stoltz, E. Cancès, M. Caffarel, J. Chem. Phys, Vol. 125, pp.114105 (2006).
• Investigating the volume maximizing the probability of finding N electrons from variational Monte Carlo dataA. Scemama, J. Theor. Comp. Chem., Vol. 4, No. 2 pp. 397-409 (2005).
• Towards accurate all-electron quantum Monte Carlo calculations of transition metal systems: Spectroscopy of the copper atom M. Caffarel, J.P. Daudey, J.L. Heully, and A. Ramirez-Solis, J. Chem. Phys. {\bf 123}, 094102 (2005).
• Electron pair localization function, a practical tool to visualize electron localization in molecules from quantum Monte Carlo dataA. Scemama, P. Chaquin, M. Caffarel J. Chem. Phys., vol 121, pp. 1725-1735 (2004).

QMC publications by scientific activities

QMC Reviews

• Quantum Monte Carlo in Chemistry M. Caffarel, Encyclopedia of Applied and Computational Mathematics, ed. Bjorn Engquist, Springer (2011).
• Fixed-Node Quantum Monte Carlo for Chemistry M. Caffarel and A. Ramirez-Solis, in The proceedings of the 14th International Conference: "Recent Progress in Many-Body Theories", edited by Jordi Boronat, Gregory Astrakharchik, and Ferran Mazzanti, World Scientific (2008).
• A few aspects of QMC for molecules M. Caffarel, R. Assaraf, A. Khelif, A. Scemama, A. Ramirez-Solis, in "Mathematical and Numerical Aspects of Quantum Chemistry Problems", Mathematisches Forschunginstitut Oberwolfach, p.7 Report No.47/2006 (2006).
• A pedagogical introduction to quantum Monte Carlo
  M. Caffarel, R. Assaraf in Mathematical models and methods for ab initio Quantum Chemistry in Lecture Notes in Chemistry, eds. M. Defranceschi and C.Le Bris, Springer p.45 (2000)
• Stochastic methods in quantum mechanics
  M. Caffarel in Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules (Kluwer Academic Publishers, 1989), pp.85-105.

Methodology: General Aspects

• Treatment of the Schroedinger Equation Through a Monte Carlo Method Based upon the Generalized Feynman-Kac Formula
  M. Caffarel and P. Claverie, J. Stat. Phys. vol. 43, 797 (1986)
• Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac formula. I. Formalism
  M. Caffarel and P. Claverie, J. Chem. Phys. vol. 88, 1088 (1988)
• Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac formula. II. Application to simple systems
  M. Caffarel and P. Claverie, J. Chem. Phys. vol. 88, 1100(1988)
• Comment on Feynman-Kac Path-Integral Calculation of the Ground-State Energies of Atoms
  M. Caffarel, D.M. Ceperley, and M.H. Kalos, Phys. Rev. Lett. vol. 71, 2159 (1993)
• Diffusion Monte Carlo Methods with a fixed number of walkers
  R. Assaraf, M. Caffarel, and A. Khelif, Phys. Rev. E. vol. 61, 4566 (2000)
• An efficient sampling algorithm for variational Monte Carlo
  A. Scemama, T. Lelièvre, G. Stoltz, E. Cancès, M. Caffarel, J. Chem. Phys, Vol. 125, pp. 114105 (2006)

Zero-Variance Zero-Bias principle and its Applications (Forces)

• Zero-variance principle for Monte Carlo algorithms
  R. Assaraf and M. Caffarel, Phys. Rev. Lett. vol. 83, 4682 (1999)
• Computing forces with quantum Monte Carlo
  R. Assaraf and M. Caffarel, J. Chem. Phys. vol. 113, 4028 (2000)
• Zero-Variance Zero-Bias Principle for Observables in quantum Monte Carlo: Application to Forces
  R. Assaraf and M. Caffarel J. Chem. Phys. vol. 119, 10536 (2003)
• Improved Monte Carlo estimators for the one-body density
  R. Assaraf, M. Caffarel, A. Scemama, Phys. Rev. E. Rapid communications, Vol. 75, pp. 035701 (2007)

Trial wavefunctions

• Quantum Monte Carlo calculations with multi-reference trial wave functions
  H.J. Flad, M. Caffarel, and A. Savin in Recent Advances in Quantum Monte Carlo Methods, ed. World Scientific Publishing (1997)
• Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo T. Bouabça, B. Braida, and M. Caffarel, J. Chem. Phys. 133, 044111 (2010).

Electron Pair Localization Function

• The lithium-thiophene interaction: a critical study using highly-correlated electronic structure approaches of quantum chemistry
  M. Caffarel, A. Scemama, A. Ramirez-Solis
  Theoretical Chemistry Accounts 126(3) 275, (2010).
• Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function
  A. Scemama, M. Caffarel, A. Ramírez-Solís
  J. Phys. Chem. A 113(31) 9014–9021 (2009)
• Electron pair localization function, a practical tool to visualize electron localization in molecules from quantum Monte Carlo data
  A. Scemama, P. Chaquin, M. Caffarel
  J. Chem. Phys., vol 121, pp. 1725-1735 (2004)

Maximum probability domains

• Maximum probability domains from quantum Monte Carlo calculations
  A. Scemama, M. Caffarel, A. Savin
  J. Comp. Chem., Vol. 28, pp. 442-454 (2006)
• Investigating the volume maximizing the probability of finding N electrons from variational Monte Carlo data
  A. Scemama, J. Theor. Comp. Chem., Vol. 4, No. 2 pp. 397-409 (2005)

QMC for vibrational levels

• Quantum Monte Carlo method for some model and realistic coupled anharmonic oscillators
  M. Caffarel, P. Claverie, C. Mijoule, J. Andzelm, and D.R. Salahub, J. Chem. Phys. vol. 90, 990 (1989)

Perturbation Theory with QMC. Applications to interaction energies and polarizabilities

• Quantum Monte Carlo-Perturbation Calculations of Interaction Energies
  M. Caffarel and O. Hess, Phys. Rev. A vol. 43, 2139 (1991)
• Computing Response Properties with Quantum Monte Carlo
  M. Caffarel and O. Hess in AIP Conference Proceedings No 239, Advances in Biomolecular Simulations Obernai, France 1991 pp. 20-32
• Evaluating Dynamic Multipole Polarizabilities and van Der Waals Dispersion Coefficients of two-electron Systems with a Quantum Monte Carlo Calculation: A Comparison with some Ab Initio Calculations
  M. Caffarel, M. Rérat, and C. Pouchan, Phys. Rev. A vol.47, 3704 (1993)
• A quantum Monte Carlo perturbational study of the He-He interaction
  C. Huiszoon and M. Caffarel, J. Chem. Phys. vol. 104, 4621 (1996)

The sign problem

• Lanczos-type Algorithm for Quantum Monte Carlo Data
  M. Caffarel , F.X. Gadea, and D.M. Ceperley, Europhys. Lett. vol. 16 249 (1991)
• A Bayesian Analysis of Green's Function Monte Carlo Correlation Functions
  M. Caffarel and D.M. Ceperley, J. Chem. Phys. vol. 97, 8415 (1992)
• The Fermion Monte Carlo Revisited
  R. Assaraf, M. Caffarel, and A. Khelif, J. Phys. A : Math. Theor. vol. 40, 1181 (2007)

Nodal properties

• On the Nonconservation of the Number of Nodel Cells of Eigenfunctions
  M. Caffarel, X. Krokidis, and C. Mijoule, Europhys. Lett. vol. 20, 581 (1992)

Chemical applications

• The lithium-thiophene interaction: a critical study using highly-correlated electronic structure approaches of quantum chemistry
  M. Caffarel, A. Scemama, A. Ramirez-Solis
  Theoretical Chemistry Accounts 126(3) 275, (2010).
• Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function
  A. Scemama, M. Caffarel, A. Ramírez-Solís, J. Phys. Chem. A 113(31) 9014–9021 (2009)
• Multireference quantum Monte Carlo study of the O4 molecule
  M. Caffarel, R. Hernandez-Lamoneda, A. Scemama, A. Ramirez-Solis, Phys. Rev. Lett., 99, 153001 (2007)
• Towards accurate all-electron quantum Monte Carlo calculations of transition metal systems: Spectroscopy of the copper atom
  M. Caffarel, J.P. Daudey, J.L. Heully, and A. Ramirez-Solis, J. Chem. Phys. vol.123, 094102 (2005)
• A quantum Monte Carlo study of the n ---->pi*(CO) transition in acrolein: Role of the nodal hypersurfaces
  T. Bouabça, M. Caffarel, N. Ben Amor, and D. Maynau, J. Chem. Phys. vol. 130, 114107 (2009)
• Structural and optical properties of a neutral Nickel bisdithiolene complex. Density Functional versus Ab initio methods
  F. Alary, J.-L. Heully, A. Scemama, B. Garreau-de-Bonneval, K.I. Chane-Ching, and M. Caffarel, to be published in Theoretical Chemistry Accounts (TCA), (2009)
• The lithium-thiophene interaction: a critical study using highly-correlated electronic structure approaches of quantum chemistry
  M. Caffarel, A. Scemama, A. Ramirez-Solis
  Theoretical Chemistry Accounts 126(3) 275, (2010).

Other publications related to QMC

• Méthodes d'intégration fonctionnelle et méthodes stochastiques pour le traitement de problèmes quantiques. Application à la physique atomique et moléculaire
  M. Caffarel, Doctorat de l'Université Paris 6, 27 Mars 1987.