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Michel Caffarel, Ph.D. - Publications

Affiliations: 
Chemistry Université de Toulouse / CNRS 
Area:
Theoretical Chemistry
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68 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Damour Y, Quintero-Monsebaiz R, Caffarel M, Jacquemin D, Kossoski F, Scemama A, Loos PF. Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality. Journal of Chemical Theory and Computation. 19: 221-234. PMID 36548519 DOI: 10.1021/acs.jctc.2c01111  0.63
2021 Damour Y, Véril M, Kossoski F, Caffarel M, Jacquemin D, Scemama A, Loos PF. Accurate full configuration interaction correlation energy estimates for five- and six-membered rings. The Journal of Chemical Physics. 155: 134104. PMID 34624964 DOI: 10.1063/5.0065314  0.657
2021 Kossoski F, Marie A, Scemama A, Caffarel M, Loos PF. Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster. Journal of Chemical Theory and Computation. PMID 34310140 DOI: 10.1021/acs.jctc.1c00348  0.62
2020 Benali A, Gasperich K, Jordan KD, Applencourt T, Luo Y, Bennett MC, Krogel JT, Shulenburger L, Kent PRC, Loos PF, Scemama A, Caffarel M. Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids-A case study in diamond. The Journal of Chemical Physics. 153: 184111. PMID 33187421 DOI: 10.1063/5.0021036  0.665
2019 Garniron Y, Applencourt T, Gasperich K, Benali A, Ferte A, Paquier J, Pradines B, Assaraf R, Reinhardt P, Toulouse J, Barbaresco P, Renon N, David G, Malrieu JP, Veril M, ... Caffarel M, et al. Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs. Journal of Chemical Theory and Computation. PMID 31082265 DOI: 10.1021/Acs.Jctc.9B00176  0.797
2019 Loos PF, Boggio-Pasqua M, Scemama A, Caffarel M, Jacquemin D. Reference Energies for Double Excitations. Journal of Chemical Theory and Computation. PMID 30689951 DOI: 10.1021/Acs.Jctc.8B01205  0.686
2019 Caffarel M. Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals The Journal of Chemical Physics. 151: 064101. DOI: 10.1063/1.5114703  0.471
2019 Scemama A, Caffarel M, Benali A, Jacquemin D, Loos P. Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo Results in Chemistry. 1: 100002. DOI: 10.1016/J.Rechem.2019.100002  0.723
2018 Garniron Y, Scemama A, Giner E, Caffarel M, Loos PF. Selected configuration interaction dressed by perturbation. The Journal of Chemical Physics. 149: 064103. PMID 30111155 DOI: 10.1063/1.5044503  0.77
2018 Scemama A, Benali A, Jacquemin D, Caffarel M, Loos PF. Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes. The Journal of Chemical Physics. 149: 034108. PMID 30037241 DOI: 10.1063/1.5041327  0.726
2018 Loos PF, Scemama A, Blondel A, Garniron Y, Caffarel M, Jacquemin D. A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks. Journal of Chemical Theory and Computation. PMID 29966098 DOI: 10.1021/Acs.Jctc.8B00406  0.698
2018 Scemama A, Garniron Y, Caffarel M, Loos PF. Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS. Journal of Chemical Theory and Computation. PMID 29376369 DOI: 10.1021/Acs.Jctc.7B01250  0.716
2017 Garniron Y, Scemama A, Loos PF, Caffarel M. Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory. The Journal of Chemical Physics. 147: 034101. PMID 28734281 DOI: 10.1063/1.4992127  0.672
2016 Caffarel M, Applencourt T, Giner E, Scemama A. Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule. The Journal of Chemical Physics. 144: 151103. PMID 27389201 DOI: 10.1063/1.4947093  0.813
2016 Scemama A, Applencourt T, Giner E, Caffarel M. Quantum Monte Carlo with very large multideterminant wavefunctions. Journal of Computational Chemistry. PMID 27302337 DOI: 10.1002/Jcc.24382  0.806
2015 Pakhira S, Lengeling BS, Olatunji-Ojo O, Caffarel M, Frenklach M, Lester WA. A Quantum Monte Carlo Study of the Reactions of CH with Acrolein. The Journal of Physical Chemistry. A. 119: 4214-23. PMID 25826390 DOI: 10.1021/Acs.Jpca.5B00919  0.371
2015 Giner E, Scemama A, Caffarel M. Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions. The Journal of Chemical Physics. 142: 044115. PMID 25637977 DOI: 10.1063/1.4905528  0.791
2014 Caffarel M, Giner E, Scemama A, Ramírez-Solís A. 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. Journal of Chemical Theory and Computation. 10: 5286-96. PMID 26583212 DOI: 10.1021/Ct5004252  0.805
2014 Scemama A, Applencourt T, Giner E, Caffarel M. Accurate nonrelativistic ground-state energies of 3d transition metal atoms. The Journal of Chemical Physics. 141: 244110. PMID 25554136 DOI: 10.1063/1.4903985  0.799
2014 Caffarel M, Giner E, Scemama A, Ramírez-Solís A. 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 Journal of Chemical Theory and Computation. 10: 5286-5296. DOI: 10.1021/ct5004252  0.766
2013 Scemama A, Caffarel M, Oseret E, Jalby W. Quantum Monte Carlo for large chemical systems: implementing efficient strategies for petascale platforms and beyond. Journal of Computational Chemistry. 34: 938-51. PMID 23288704 DOI: 10.1002/Jcc.23216  0.653
2013 Giner E, Scemama A, Caffarel M. Using perturbatively selected configuration interaction in quantum Monte Carlo calculations Canadian Journal of Chemistry. 91: 879-885. DOI: 10.1139/Cjc-2013-0017  0.798
2013 Scemama A, Caffarel M, Oseret E, Jalby W. QMC=Chem: A quantum Monte Carlo program for large-scale simulations in chemistry at the petascale level and beyond Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 7851: 118-127. DOI: 10.1007/978-3-642-38718-0_14  0.585
2012 Monari A, Scemama A, Caffarel M. Large-scale quantum monte carlo electronic structure calculations on the EGEE Grid Remote Instrumentation For Escience and Related Aspects. 195-207. DOI: 10.1007/978-1-4614-0508-5_13  0.626
2011 Scemama A, Caffarel M, Chaudret R, Piquemal JP. Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation. Journal of Chemical Theory and Computation. 7: 618-24. PMID 26596296 DOI: 10.1021/Ct1005938  0.677
2011 Amaro-Estrada JI, Scemama A, Caffarel M, Ramírez-Solís A. On the stability of Be3: a benchmark complete active space self-consistent field + averaged quadratic coupled cluster study. The Journal of Chemical Physics. 135: 104311. PMID 21932897 DOI: 10.1063/1.3635403  0.669
2011 Assaraf R, Caffarel M, Kollias AC. Chaotic versus nonchaotic stochastic dynamics in Monte Carlo simulations: a route for accurate energy differences in N-body systems. Physical Review Letters. 106: 150601. PMID 21568537 DOI: 10.1103/Physrevlett.106.150601  0.764
2011 de la Lande A, Salahub DR, Maddaluno J, Scemama A, Pilme J, Parisel O, Gerard H, Caffarel M, Piquemal JP. Spin-driven activation of dioxygen in various metalloenzymes and their inspired models. Journal of Computational Chemistry. 32: 1178-82. PMID 21387344 DOI: 10.1002/Jcc.21698  0.619
2011 Braïda B, Toulouse J, Caffarel M, Umrigar CJ. Quantum Monte Carlo with Jastrow-valence-bond wave functions. The Journal of Chemical Physics. 134: 084108. PMID 21361528 DOI: 10.1063/1.3555821  0.392
2011 Assaraf R, Caffarel M, Kollias AC. Chaotic versus nonchaotic stochastic dynamics in montecarlo simulations: A route for accurate energy differences in n-body systems Physical Review Letters. 106. DOI: 10.1103/PhysRevLett.106.150601  0.712
2011 Scemama A, Caffarel M, Chaudret R, Piquemal JP. Electron Pair Localization Function (EPLF) for density functional theory and ab initio wave function-based methods: A new tool for chemical interpretation Journal of Chemical Theory and Computation. 7: 618-624. DOI: 10.1021/ct1005938  0.597
2010 Bouabça T, Braïda B, Caffarel M. Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo. The Journal of Chemical Physics. 133: 044111. PMID 20687637 DOI: 10.1063/1.3457364  0.789
2010 Caffarel M, Scemama A, Ramírez-Solís A. The lithium-thiophene interaction: A critical study using highly correlated electronic structure approaches of quantum chemistry Theoretical Chemistry Accounts. 126: 275-287. DOI: 10.1007/S00214-009-0713-Y  0.694
2010 Alary F, Heully JL, Scemama A, Garreau-de Bonneval B, Chane-Ching KI, Caffarel M. Structural and optical properties of a neutral Nickel bisdithiolene complex: Density functional versus ab initio methods Theoretical Chemistry Accounts. 126: 243-255. DOI: 10.1007/S00214-009-0679-9  0.674
2009 Scemama A, Caffarel M, Ramírez-Solís A. Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function. The Journal of Physical Chemistry. A. 113: 9014-21. PMID 19719306 DOI: 10.1021/Jp902028G  0.652
2009 Bouabça T, Ben Amor N, Maynau D, Caffarel M. A study of the fixed-node error in quantum Monte Carlo calculations of electronic transitions: the case of the singlet n-->pi* (CO) transition of the acrolein. The Journal of Chemical Physics. 130: 114107. PMID 19317531 DOI: 10.1063/1.3086023  0.792
2007 Caffarel M, Hernández-Lamoneda R, Scemama A, Ramírez-Solís A. Multireference quantum Monte Carlo study of the O4 molecule. Physical Review Letters. 99: 153001. PMID 17995160 DOI: 10.1103/Physrevlett.99.153001  0.703
2007 Assaraf R, Caffarel M, Scemama A. Improved Monte Carlo estimators for the one-body density. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 75: 035701. PMID 17500752 DOI: 10.1103/Physreve.75.035701  0.801
2007 Scemama A, Caffarel M, Savin A. Maximum probability domains from Quantum Monte Carlo calculations. Journal of Computational Chemistry. 28: 442-54. PMID 17143870 DOI: 10.1002/Jcc.20526  0.653
2007 Assaraf R, Caffarel M, Khelif A. The fermion Monte Carlo revisited Journal of Physics a: Mathematical and Theoretical. 40: 1181-1214. DOI: 10.1088/1751-8113/40/6/001  0.769
2006 Scemama A, Lelièvre T, Stoltz G, Cancès E, Caffarel M. An efficient sampling algorithm for variational Monte Carlo. The Journal of Chemical Physics. 125: 114105. PMID 16999464 DOI: 10.1063/1.2354490  0.588
2005 Caffarel M, Daudey JP, Heully JL, Ramírez-Solís A. Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: spectroscopy of the copper atom. The Journal of Chemical Physics. 123: 94102. PMID 16164336 DOI: 10.1063/1.2011393  0.499
2004 Scemama A, Chaquin P, Caffarel M. Electron pair localization function: a practical tool to visualize electron localization in molecules from quantum Monte Carlo data. The Journal of Chemical Physics. 121: 1725-35. PMID 15260722 DOI: 10.1063/1.1765098  0.677
2004 Assaraf R, Azaria P, Boulat E, Caffarel M, Lecheminant P. Dynamical symmetry enlargement versus spin-charge decoupling in the one-dimensional SU(4) Hubbard model Physical Review Letters. 93: 016407-1. DOI: 10.1103/Physrevlett.93.016407  0.728
2004 Szeftel J, Caffarel M. Block-diagonalization of pairing Hamiltonians using spin transpositions Journal of Physics a: Mathematical and General. 37: 623-636. DOI: 10.1088/0305-4470/37/3/007  0.36
2003 Assaraf R, Caffarel M. Zero-variance zero-bias principle for observables in quantum Monte Carlo: Application to forces Journal of Chemical Physics. 119: 10536-10552. DOI: 10.1063/1.1621615  0.765
2001 Caffarel M, Azaria P, Delamotte B, Mouhanna D. Spin stiffness and topological defects in two-dimensional frustrated spin systems Physical Review B - Condensed Matter and Materials Physics. 64: 144121-1441213. DOI: 10.1103/Physrevb.64.014412  0.335
2000 Assaraf R, Caffarel M, Khelif A. Diffusion monte carlo methods with a fixed number of walkers Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 61: 4566-75. PMID 11088257 DOI: 10.1103/Physreve.61.4566  0.756
2000 Assaraf R, Caffarel M. Computing forces with quantum Monte Carlo Journal of Chemical Physics. 113: 4028-4034. DOI: 10.1063/1.1286598  0.752
1999 Assaraf R, Caffarel M. Zero-Variance Principle for Monte Carlo Algorithms Physical Review Letters. 83: 4682-4685. DOI: 10.1103/Physrevlett.83.4682  0.759
1999 Assaraf R, Azaria P, Caffarel M, Lecheminant P. Metal-insulator transition in the one-dimensional SU(N) Hubbard model Physical Review B - Condensed Matter and Materials Physics. 60: 2299-2318. DOI: 10.1103/Physrevb.60.2299  0.738
1999 Assaraf R, Caffarel M, Mosseri R. Hubbard model on hypercubes Physica B: Condensed Matter. 259: 787-789. DOI: 10.1016/S0921-4526(98)01147-8  0.715
1996 Huiszoon C, Caffarel M. A quantum Monte Carlo perturbational study of the He-He interaction Journal of Chemical Physics. 104: 4621-4631. DOI: 10.1063/1.471209  0.467
1995 Langlet J, Caillet J, Caffarel M. A perturbational study of some hydrogen‐bonded dimers Journal of Chemical Physics. 103: 8043-8057. DOI: 10.1063/1.470170  0.378
1994 Caffarel M, Krauth W. Exact diagonalization approach to correlated fermions in infinite dimensions: Mott transition and superconductivity. Physical Review Letters. 72: 1545-1548. PMID 10055636 DOI: 10.1103/Physrevlett.72.1545  0.406
1994 Caffarel M, Azaria P, Delamotte B, Mouhanna D. Monte carlo calculation of the spin stiffness of the two-dimensional heisenberg model Epl. 26: 493-498. DOI: 10.1209/0295-5075/26/7/003  0.391
1993 Caffarel M, Ceperley DM, Kalos MH. Comment on "Feynman-Kac path-integral calculation of the ground-state energies of atoms" Physical Review Letters. 71: 2159. PMID 10054598 DOI: 10.1103/Physrevlett.71.2159  0.408
1993 Rérat M, Caffarel M, Pouchan C. Dynamic polarizabilities and van der Waals coefficients of the 2 (1)S and 2 (3)S metastable states of helium. Physical Review. A. 48: 161-165. PMID 9909584 DOI: 10.1103/Physreva.48.161  0.322
1993 Caffarel M, Rérat M, Pouchan C. 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. Physical Review. A. 47: 3704-3717. PMID 9909375 DOI: 10.1103/Physreva.47.3704  0.48
1992 Krauth W, Caffarel M, Bouchaud JP. Gutzwiller wave function for a model of strongly interacting bosons. Physical Review. B, Condensed Matter. 45: 3137-3140. PMID 10001873 DOI: 10.1103/Physrevb.45.3137  0.379
1992 Caffarel M, Ceperley DM. A Bayesian analysis of Green's function Monte Carlo correlation functions The Journal of Chemical Physics. 97: 8415-8423. DOI: 10.1063/1.463411  0.467
1991 Caffarel M, Hess O. Quantum Monte Carlo perturbation calculations of interaction energies. Physical Review. A. 43: 2139-2151. PMID 9905263 DOI: 10.1103/PhysRevA.43.2139  0.358
1991 Caffarel M, Gadea FX, Ceperley DM. Lanczos-type algorithm for quantum monte carlo data Epl. 16: 249-254. DOI: 10.1209/0295-5075/16/3/005  0.406
1990 Hess O, Caffarel M, Huiszoon C, Claverie P. Second-order exchange effects in intermolecular Interactions. The water dimer The Journal of Chemical Physics. 92: 6049-6060. DOI: 10.1063/1.458377  0.656
1989 Caffarel M, Claverie P, Mijoule C, Andzelm J, Salahub OR. Quantum Monte Carlo method for some model and realistic coupled anharmonic oscillators The Journal of Chemical Physics. 90: 990-1002. DOI: 10.1063/1.456123  0.665
1988 Caffarel M, Claverie P. Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac formula. II. Applications to simple systems The Journal of Chemical Physics. 88: 1100-1109. DOI: 10.1063/1.454228  0.682
1988 Caffarel M, Claverie P. Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac formula. I. Formalism The Journal of Chemical Physics. 88: 1088-1099. DOI: 10.1063/1.454227  0.651
1986 Caffarel M, Claverie P. Treatment of the Schrödinger equation through a Monte Carlo method based upon the generalized Feynman-Kac formula Journal of Statistical Physics. 43: 797-801. DOI: 10.1007/Bf02628305  0.654
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