Michel Caffarel

6 May 2019

87. Y Garniron, T Applencourt, K Gasperich, A Benali, A Ferté, J Paquier, B Pradines, R Assaraf, P Reinhardt, J Toulouse, P Barbaresco, N Renon, G David, J-P Malrieu, M Véril, M Caffarel, P-F Loos, E Giner, A Scemama Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs (march 2019, submitted to JCTC)
86. A. Scemama, M. Caffarel, A. Benali, D. Jacquemin, and P-F. Loos Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo to appear in Results in Chemistry
85. P-F Loos, A Scemama, and M. Caffarel Self-Consistent Electron-Nucleus Cusp Correction for Molecular Orbitals to appear in Advances in Quantum Chemistry, vol. 79
84. P-F Loos, M. Boggio-Pasqua, A. Scemama, M. Caffarel, and D. Jacquemin Reference Energies for Double Excitations J Chem Theory Comput. 15, p. 1939-1956 (2019)
83. PF Loos, A Scemama, A Blondel, Y Garniron, M Caffarel, D Jacquemin A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks J Chem Theory Comput. 14(8), p. 4360-4379 (2018)
82. Y Garniron, A Scemama, E Giner, M Caffarel, P-F Loos Selected configuration interaction dressed by perturbation J. Chem. Phys. 149(6), 064103 (2018)
81. A Scemama, A Benali, D Jacquemin, M Caffarel, P-F Loos Excitations energies from diffusion Monte Carlo using selected Configuration Interaction nodes J. Chem. Phys. 149, 034108 (2018)
80 A.Scemama, Y. Garniron, M. Caffarel, P.F. Loos Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of Fe J Chem Theory Comput. 14(3):1395-1402.(2018).
79. Y. Garniron, A. Scemama, P.F. Loos, and M. Caffarel Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory J. Chem. Phys. 147, 034101 (2017).
78. M. Caffarel, T. Applencourt, E. Giner, and A. Scemama Using CIPSI nodes in diffusion Monte Carlo'' Recent Progress in Quantum Monte Carlo ACS Symposium Series, Vol. 1234 Chapter 2, pp 15-46 and arXiv:1607.06742v2 [physics.chem-ph] (2016).
77. A. Scemama, T. Applencourt, E. Giner, and M. Caffarel Quantum Monte Carlo with very large multideterminant wavefunctions J. Comput. Chem. 37, 1866-1875 (2016).
76. M. Caffarel, T. Applencourt, E. Giner, and A. Scemama Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule J. Chem. Phys. 144, 151103 (2016).
75. Michel Caffarel, Talking Across Fields: A Physicist's Presentation of some Mathematical Aspects of Quantum Monte Carlo Methods Annales de la Facult\'e des sciences de Toulouse : Math\'ematiques, S\'erie 6 : Vol. 24(4), p.949-972 (2015).
74. Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr. Quantum Monte Carlo Study of the Reactions of CH with Acrolein J. Phys. Chem. A, 119(18), pp 4214-4223 (2015).
73. Paul Ayers, Russell Boyd, Patrick Bultinck, Michel Caffarel, Ramon Carbo-Dorca, Mauro Causa, Jerzy Cioslowski, Julia Contreras-Garcia, David Cooper, Philip Coppens, Carlo Gatti, Simon Grabowski, Paolo Lazzeretti, Angel Martin Pendas, Paul Popelier, Klaus Ruedenberg, Henry Rzepa, Andreas Savin, Alexander Sax, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Sola, Vladimir Tsirelson, Six Questions on Topology in Theoretical Chemistry Computational and Theoretical Chemistry 1053 p. 2-16 (2015).
72. E. Giner, A. Scemama, and M. Caffarel, Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions J. Chem. Phys. 142, 044115 (2015).
71. T. Applencourt, E. Giner, A. Scemama, and M. Caffarel, Accurate non-relativistic ground-state energies of 3d-transition metal atoms J. Chem. Phys. 142, 244110 (2014).
70. Michel Caffarel, Emmanuel Giner, Anthony Scemama, and Alejandro Ramírez-Solís 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 J. Chem. Theory Comput. 10(12), 5286-5296 (2014).
69. Michel Caffarel et Anthony Scemama, Simulations en chimie: les bénéfices des méthodes Monte Carlo quantique HPC Magazine, p.44 Sep. (2013).
69b. (english version of 69) Michel Caffarel and Anthony Scemama, Simulations in chemistry: the Quantum Monte Carlo methods, HPC Magazine, April (2014),
68. Emmanuel Giner, Anthony Scemama, and Michel Caffarel, Using perturbatively selected configuration interaction in quantum Monte Carlo calculations Can. J. Chem. 91(9), 879-885 (2013).
67. Anthony Scemama, Michel Caffarel, Emmanuel Oseret, and William Jalby, Quantum Monte Carlo for Large Chemical Systems: Implementing Efficient Strategies for Petascale Platforms and Beyond J. Comp. Chem. 34 , 938-951 (2013).
66. Michel Caffarel and Anthony Scemama, Les supercalculateurs décryptent la chimie du vivant La Recherche No 469 p.24 (2012).
65. Monique Martinez and Michel Caffarel, Quantum Aesthetics: When Quantum Theory Stimulates The Artistic and Scientific Imagination. A Critical Assessment published in Mozaicul serie nouã, anul XV, nr.5 (163) (2012).
65b. (romanian version of 65) Monique Martinez and Michel Caffarel, Când teoria cuanticã stimuleazã  imaginatia artisticã si stiintificã - o evaluare criticã a esteticii cuantice in Mozaicul serie nouã, anul XV, nr.5 (163) (2012).
65c. (french version of 65) Monique Martinez and Michel Caffarel, Esthéthique quantique: Lorsque la théorie quantique féconde l'imaginaire artistique et scientifique: Une étude critique in Mozaicul serie nouã, anul XV, nr.5 (163) (2012).
64. Michel Caffarel and Monique Martinez, L'esthétique quantique: un regard croisé Arts et Sciences in Science, Fables and Chimeras: Cultural Encounters, Ed. by Laurence Roussillon-Constanty and Philippe Murillo, Cambridge Scholars Publishing, pp.257-267 ISBN(13): 978-1-4438-4810-7 (2013).
63. Anthony Scemama, Michel Caffarel, Emmanuel Oseret and William Jalby, QMC=Chem: a quantum Monte Carlo program for large-scale simulations in chemistry at the petascale level and beyond Lecture Notes in Computer Science, Vol. 7851 p.118-127 (2013).
62. M. Caffarel Quantum Monte Carlo Methods in Chemistry Encyclopedia of Applied and Computational Mathematics, Ed. Bjorn Engquist, Springer, (2012).
61. A. Monari, A. Scemama, and M. Caffarel, Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid Remote Instrumentation for eScience and Related Aspects, Eds. Davoli, F., Lawenda, M., Meyer, N., Pugliese, R., W¿glarz, J., Zappatore, S., Springer New York, pp.195-207 ISBN(13): 978-1-4614-0508-5 (2012).
60. J. I. Amaro-Estrada, A. Scemama, M. Caffarel, and A. Ramírez-Solís, On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study J. Chem. Phys. 135, 104311 (2011).
59. R. Assaraf, M. Caffarel, and A. Kollias, Chaotic versus Nonchaotic Stochastic Dynamics in Monte Carlo Simulations: A Route for Accurate Energy Differences of N-body systems Phys. Rev. Letters 106, 150601 (2011).
58. A. Scemama, M. Caffarel, R. Chaudret, and J.P. Piquemal, Electron Pair Localization Function (EPLF) for Density Functional Theory and ab initio wave function-based methods: a new tool for chemical interpretation J. Chem. Theory Comput. 7(3) 618-624 (2011).
57. J. Toulouse, M. Caffarel, P.E. Hoggan, P. Reinhardt, and C.J. Umrigar, Quantum Monte Carlo calculation of the singlet n → π* (CO) excitation energy in acrolein using state-specific optimized wavefunctions Advances in the Theory of Quantum Systems in Chemistry and Physics Series: Progress in Theoretical Chemistry and Physics, 22 p. 345, Eds. Hoggan, P.E., Brändas, E.J., Maruani, J., Piecuch, P., Delgado-Barrio, G., Springer, ISBN: 978-94-007-2075-6 (2012).
56. B. Braïda, J. Toulouse, M. Caffarel, and C.J. Umrigar, Quantum Monte Carlo with Jastrow Valence-Bond wave functions: application to bond breaking of some first-row diatomic molecules J. Chem. Phys. 134, 084108 (2011).
55. A. de la Lande, D.R. Salahub, J. Maddaluno, A. Scemama, J. Pilmé, O. Parisel, H. Gérard, M. Caffarel, and J.-P. Piquemal, Spin-driven activation of dioxygen in various metalloenzymes and their inspired models J. Comput. Chem. 32(6), 1178-1182 (2011).
54. M. Caffarel, J.P. Malrieu, R. Poteau, and A. Ramirez Solis, Jean-Pierre Daudey, a scientific itinerary Theoretical Chemistry Accounts: Theory, Computation, and Modeling 126,3-4 99-108 (2010).
53. T. Bouabça, B. Braïda, and M. Caffarel, Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo J. Chem. Phys. 133, 044111 (2010).
52. M. Caffarel, A. Scemama, and A. Ramírez-Solís, The thiophene-lithium interaction: a critical study using highly-correlated electronic structure approaches of quantum chemistry Theor Chem Acc 126, 275 (2010).
51. F. Alary, J.-L. Heully, A. Scemama, B. Garreau-de-Bonneval, K.I. Chane-Ching, and M. Caffarel, Structural and optical properties of a neutral Nickel bisdithiolene complex. Density Functional versus Ab initio methods Theor Chem Acc 126, 243 (2010).
50. T. Bouabça, M. Caffarel, N. Ben Amor, and D. Maynau, A quantum Monte Carlo study of the n → π* (CO) transition in acrolein: Role of the nodal hypersurfaces J. Chem. Phys. 130, 114107 (2009).
49. M. Caffarel, A. Scemama, and Alejandro Ramírez-Solís, Bonding in tetraoxygen: Analyzing the O4 → O2(X3σ_g -) + O2(X3σ_g-) reaction using the Electron Pair Localization Function J. Phys. Chem. 113 (31), pp 9014-9021 (2009)
48. M. Caffarel and A. Ramírez-Solís, Fixed-Node Quantum Monte Carlo for Chemistry in The proceedings of the 14th International Conference: Recent Progress in Many-Body Theories, Ed. by Jordi Boronat, Gregory Astrakharchik, and Ferran Mazzanti, World Scientific (2008).
47. A. Ramírez-Solís and M. Caffarel, The application of quantum Monte Carlo to the spectroscopy of metallic molecules Recent Res. Develop. Chem. Phys. Ed. by R. Hernández-Lamoneda. Transworld Research Kerala, India (2007).
46. M. Caffarel, R. Hernández-Lamoneda, A. Scemama, and A. Ramírez-Solís, Multireference Quantum Monte Carlo Study of the O4 molecule Phys. Rev. Lett. 99, 153001 (2007)
45. R. Assaraf, M. Caffarel, and A. Scemama, Improved Monte Carlo estimators for the one-dody density Phys. Rev. E 75, 035701 (2007).
44. R. Assaraf, M. Caffarel, and A. Khelif, The Fermion Monte Carlo Revisited J. Phys. A : Math. Theor. 40 , p. 1181 (2007).
43. A. Scemama, M. Caffarel, A. Savin, Maximum probability domains from quantum Monte Carlo calculations J. Comput. Chem. 28, 442 (2007).
42. M. Caffarel, R. Assaraf, A. Khelif, A. Scemama, and A. Ramírez-Solís, A few aspects of QMC for molecules OberWolfach (2006), Ed. by C. Lebris, M. Estaban, and G. Scuseria
41. A. Scemama, T. Lelièvre, G. Stoltz, E. Cancès, and M. Caffarel, An efficient sampling algorithm for Variational Monte Carlo J. Chem. Phys. 125, 114105 (2006).
40. M. Caffarel, J.P. Daudey, J.L. Heully, and A. Ramírez-Solís, Towards accurate all-electron quantum Monte Carlo calculations of transition metal systems: Spectroscopy of the copper atom J. Chem. Phys. 123, 094102 (2005).
39. A. Scemama, P. Chaquin, and M. Caffarel, Electron Pair Localization Function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data J. Chem. Phys. 121, 1725 (2004).
38. R. Assaraf, P. Azaria, E. Boulat, M. Caffarel, and P. Lecheminant, Dynamical Symmetry Enlargement versus Spin-Charge Decoupling in the one-dimensional SU(4) Hubbard Model Phys. Rev. Lett. 93 016407 (2004)
37. J. Szeftel and M. Caffarel, Block-diagonalization of Pairing Hamiltonians using spin-transpositions J. Phys. A : Math.Gen. 37 623 (2004)
36. R. Assaraf and M. Caffarel, Zero-Variance Zero-Bias Principle for Observables in quantum Monte Carlo: Application to Forces J. Chem. Phys. 119, 10536 (2003).
35. M. Caffarel, Habilitation à Diriger des Recherches (HDR) Méthodes Monte Carlo quantique en Chimie Théorique et simulations numériques pour les fermions fortement corrélés Paris 6, France (June 2001).
34. M. Caffarel, P. Azaria, B. Delamotte, and D. Mouhanna, Spin-stiffness and topological defects in two-dimensional frustrated spin systems Phys. Rev. B 64, 014412 (2001).
33. R. Assaraf and M. Caffarel, Computing forces with quantum Monte Carlo J. Chem. Phys. 113,4028 (2000).
32. M. Caffarel, R. Assaraf A pedagogical introduction to quantum Monte Carlo Mathematical models and methods for ab initio Quantum Chemistry in Lecture Notes in Chemistry, Ed. by M. Defranceschi and C. Le Bris, Springer p.45 (2000).
31. R. Assaraf, M. Caffarel, and A. Khelif, Diffusion Monte Carlo Methods with a fixed number of walkers Phys. Rev. E. 61, 4566 (2000).
30. R. Assaraf and M. Caffarel, Zero-variance principle for Monte Carlo algorithms Phys. Rev. Lett. 83, 4682 (1999).
29. R. Assaraf, P. Azaria, M. Caffarel, and P. Lecheminant, Metal-insulator transition in the one-dimensional SU(N) Hubbard model Phys. Rev. B 60, 2299 (1999).
28. R. Assaraf, M. Caffarel, and R. Mosseri, Hubbard model on hypercubes Physica B 259-261, 787 (1999).
27. M. Caffarel and R. Mosseri Hubbard model on d-dimensional hypercubes: Exact solution for the two-electron case Phys. Rev. B 57, 12651 (1998)
26. H.J. Flad, M. Caffarel, and A. Savin, Quantum Monte Carlo calculations with multi-reference trial wave functions Recent Advances in Quantum Monte Carlo Methods, ed. World Scientific Publishing (1997)
25. M. van den Bossche and M. Caffarel, One-dimensional pair-hopping and attractive Hubbard models: A comparative study Phys. Rev. B 54, 17414 (1996)
24. C. Huiszoon and M. Caffarel, A quantum Monte Carlo perturbational study of the He-He interaction J. Chem. Phys. 104, 4621 (1996)
23. J. Langlet, J. Caillet, and M. Caffarel, A Perturbational Study of some Hydrogen-Bonded Dimers J. Chem. Phys. 103, 8043 (1995)
22. M. Caffarel, P. Azaria, B. Delamotte, and D. Mouhanna, Monte Carlo Calculation of the Spin-stiffness of the two-dimensional Heisenberg Model Europhys. Lett. 26, 493 (1994)
21. M. Caffarel and W. Krauth, Superconductivity in the Two-Band Hubbard Model in Infinite D: an Exact Diagonalization Study 7 pages, cond-mat/9306056, extended version of paper (19) (second part).
20. M. Caffarel and W. Krauth, Exact Diagonalization Approach for the infinite D Hubbard Model 7 pages, cond-mat/9306057, extended version of paper (19) (first part).
19. M. Caffarel and W. Krauth, Exact Diagonalization Approach to Correlated Fermions in Infinite Dimensions: Mott Transition and Superconductivity Model Phys. Rev. Lett. 72, 1545 (1994)
18. M. Caffarel, D.M. Ceperley, and M.H. Kalos, Comment on Feynman-Kac Path-Integral Calculation of the Ground-State Energies of Atoms Phys. Rev. Lett. 71, 2159 (1993).
17. M. Rérat, M. Caffarel, and C. Pouchan Dynamic Polarizabilities and van der Waals Coefficients of the 21S and 2 3S Metastable States of Helium Phys. Rev A 48, 161 (1993).
16. M. Caffarel, M. Rérat, and C. Pouchan, 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 Phys. Rev. A 47, 3704 (1993).
15. M. Caffarel and D.M. Ceperley, A Bayesian Analysis of Green's Function Monte Carlo Correlation Functions J. Chem. Phys. 97, 8415 (1992).
14. M. Caffarel, X. Krokidis, and C. Mijoule, On the Nonconservation of the Number of Nodel Cells of Eigenfunctions Europhys. Lett. 20, 581 (1992)
13. W. Krauth, M. Caffarel, and J.P. Bouchaud, Gutzwiller Wave Function for a Model of Strongly Interacting Bosons Phys. Rev B 45, 3137 (1992).
12. M. Caffarel , F.X. Gadea, and D.M. Ceperley Lanczòs-type Algorithm for Quantum Monte Carlo Data Europhys. Lett. 16 249 (1991).
11. M. Caffarel and O. Hess Computing Response Properties with Quantum Monte Carlo in AIP Conference Proceedings No 239, Advances in Biomolecular Simulations Obernai, France (1991) pp. 20-32
10. M. Caffarel and O. Hess, Quantum Monte Carlo-Perturbation Calculations of Interaction Energies Phys. Rev. A 43 , 2139 (1991).
9. O. Hess, M. Caffarel, J. Langlet, J. Caillet, C. Huiszoon, and P. Claverie, The water dimer. Comparison of results obtained by both ab initio supermolecule and SAPT methods. Derivation of simplified formulas in Modeling of Molecular Structures and Properties Studies in Physical and Theoretical Chemistry, Vol. 71, pp.323-335 (1990).
8. O. Hess, M. Caffarel, C. Huiszoon, and P. Claverie, Second-order exchange effects in intermolecular interactions. The water dimer J. Chem. Phys. 92, 6049 (1990).
7. M. Caffarel, Stochastic methods in quantum mechanics in Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules (Kluwer Academic Publishers, 1989), pp.85-105.
6. M. Caffarel, P. Claverie, C. Mijoule, J. Andzelm, and D.R. Salahub, Quantum Monte Carlo method for some model and realistic coupled anharmonic oscillators J. Chem. Phys. 90 , 990 (1989).
5. M. Caffarel, Méthodes Monte Carlo Quantique Les cahiers rationalistes. Hommage à Pierre Claverie 432, p. 243 (1988).
4. M. Caffarel and P. Claverie, Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac formula. II. Application to simple systems J. Chem. Phys. 88 , 1100 (1988).
3. M. Caffarel and P. Claverie, Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac formula. I. Formalism J. Chem. Phys. 88 , 1088 (1988).
2. M. Caffarel, PhD thesis (1987) Université Pierre et Marie Curie, Paris VI, France Méthodes d'intégration fonctionnelle et méthodes stochastiques pour le traitement de problèmes quantiques. Application à la physique atomique et moléculaire
1. M. Caffarel and P. Claverie, Treatment of the Schrödinger Equation Through a Monte Carlo Method Based upon the Generalized J. Stat. Phys. 43, 797 (1986).