Difference between revisions of "Publications"

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== Our recent publications ==  
 
== Our recent publications ==  
* [http://qmcchem.ups-tlse.fr/files/caffarel/cipsi1.pdf '''Using perturbatively selected configuration interaction in quantum Monte Carlo calculations'''] E. Giner, A. Scemama, and M. Caffarel, to appear in Can.J.Chem.
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* [http://qmcchem.ups-tlse.fr/files/caffarel/paci.pdf ''' Using CIPSI nodes in diffusion Monte Carlo ''']  Michel Caffarel, Thomas Applencourt, Emmanuel Giner, and Anthony Scemama, arXiv:1607.06742v2 [physics.chem-ph] (2016).
* [http://qmcchem.ups-tlse.fr/files/caffarel/jcc1.pdf '''Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond'''] A.Scemama, M. Caffarel, E. Oseret, and W. Jalby to appear in J.Comp.Chem.
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* [http://qmcchem.ups-tlse.fr/files/caffarel/jcc_multidets_2016.pdf ''' Quantum Monte Carlo with very large multideterminant wavefunctions '''] A. Scemama, T. Applencourt, E. Giner, and M. Caffarel J. Comput. Chem. 37, 1866-1875 (2016).
* [http://qmcchem.ups-tlse.fr/files/caffarel/larecherche.pdf '''Les supercalculateurs décryptent la chimie du vivant'''] M. Caffarel and A. Scemama in La Recherche, 2012.
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* [http://qmcchem.ups-tlse.fr/files/caffarel/jcp_water_2016.pdf ''' 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).
* [http://qmcchem.ups-tlse.fr/files/caffarel/kobe.pdf '''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 VECPAR 2012 in press.
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* [http://qmcchem.ups-tlse.fr/files/caffarel/AFST_2015.pdf'''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).
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* [http://qmcchem.ups-tlse.fr/files/caffarel/QMC_CH+Acrolein.pdf ''' 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).
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* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2015.pdf ''' 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).
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* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2014.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2... '''] (extended version, 2014).
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* [http://qmcchem.ups-tlse.fr/files/caffarel/3d_QMC_2014.pdf ''' 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).
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* [http://qmcchem.ups-tlse.fr/files/caffarel/PhD_Giner.pdf ''' Configuration Interaction and QMC: The best of both worlds ''']  E. Giner, PhD thesis, University of Toulouse (October 20, 2014).
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* [http://qmcchem.ups-tlse.fr/files/caffarel/CuCl2_2014.pdf ''' 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).
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* [http://qmcchem.ups-tlse.fr/files/caffarel/68b.pdf ''' Simulations in chemistry: the Quantum Monte Carlo methods '''] Michel Caffarel et Anthony Scemama, HPC Magazine, April (2014)
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* [http://qmcchem.ups-tlse.fr/files/caffarel/Canadian_2013.pdf '''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)
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* [http://qmcchem.ups-tlse.fr/files/caffarel/jcc1.pdf '''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)
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* [http://qmcchem.ups-tlse.fr/files/caffarel/larecherche.pdf '''Les supercalculateurs décryptent la chimie du vivant'''] M. Caffarel and A. Scemama in La Recherche "Les supercalculateurs relèvent le défi" Novembre 2012.
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* [http://qmcchem.ups-tlse.fr/files/caffarel/kobe.pdf '''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
 
* [http://qmcchem.ups-tlse.fr/files/caffarel/qmc_eacm.pdf '''Quantum Monte Carlo Methods in Chemistry'''] M. Caffarel, Encyclopedia of Applied and Computational Mathematics, ed. Bjorn Engquist, Springer in press (2012).
 
* [http://qmcchem.ups-tlse.fr/files/caffarel/qmc_eacm.pdf '''Quantum Monte Carlo Methods in Chemistry'''] M. Caffarel, Encyclopedia of Applied and Computational Mathematics, ed. Bjorn Engquist, Springer in press (2012).
 
* [http://dx.doi.org/10.1063/1.3635403 '''On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study''']J. I. Amaro-Estrada, A. Scemama, M. Caffarel, and A. Ramírez-Solís, J. Chem. Phys. 135, 104311 (2011).
 
* [http://dx.doi.org/10.1063/1.3635403 '''On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study''']J. I. Amaro-Estrada, A. Scemama, M. Caffarel, and A. Ramírez-Solís, J. Chem. Phys. 135, 104311 (2011).

Latest revision as of 19:41, 11 October 2016

Our recent publications

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

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

Trial wavefunctions

Electron Pair Localization Function

Maximum probability domains

QMC for vibrational levels

Perturbation Theory with QMC. Applications to interaction energies and polarizabilities

The sign problem

Nodal properties

Chemical applications

Other publications related to QMC