Difference between revisions of "Publications"

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* [http://dx.doi.org/10.1103/PhysRevLett.99.153001 '''Multireference quantum Monte Carlo study of the O4 molecule'''] <br> M. Caffarel, R. Hernandez-Lamoneda, A. Scemama, A. Ramirez-Solis, Phys. Rev. Lett., 99, 153001 (2007)
 
* [http://dx.doi.org/10.1103/PhysRevLett.99.153001 '''Multireference quantum Monte Carlo study of the O4 molecule'''] <br> M. Caffarel, R. Hernandez-Lamoneda, A. Scemama, A. Ramirez-Solis, Phys. Rev. Lett., 99, 153001 (2007)
 
* [http://dx.doi.org/10.1063/1.2011393'''Towards accurate all-electron quantum Monte Carlo calculations of transition metal systems: Spectroscopy of the copper atom'''] <br> M. Caffarel, J.P. Daudey, J.L. Heully, and A. Ramirez-Solis, J. Chem. Phys. vol.123, 094102 (2005)
 
* [http://dx.doi.org/10.1063/1.2011393'''Towards accurate all-electron quantum Monte Carlo calculations of transition metal systems: Spectroscopy of the copper atom'''] <br> M. Caffarel, J.P. Daudey, J.L. Heully, and A. Ramirez-Solis, J. Chem. Phys. vol.123, 094102 (2005)
* [http://localhost '''A quantum Monte Carlo study of the n ---->pi*(CO) transition in acrolein: Role of the nodal hypersurfaces'''] <br> T. Bouabça, M. Caffarel, N. Ben Amor, and D. Maynau, J. Chem. Phys. vol. 130, 114107 (2009)
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* [http://dx.doi.org/10.1063/1.3086023 '''A quantum Monte Carlo study of the n ---->pi*(CO) transition in acrolein: Role of the nodal hypersurfaces'''] <br> T. Bouabça, M. Caffarel, N. Ben Amor, and D. Maynau, J. Chem. Phys. vol. 130, 114107 (2009)
 
* [http://localhost '''Structural and optical properties of a neutral Nickel bisdithiolene complex. Density Functional versus Ab initio methods'''] <br> 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)
 
* [http://localhost '''Structural and optical properties of a neutral Nickel bisdithiolene complex. Density Functional versus Ab initio methods'''] <br> 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)
 
[http://dx.doi.org/10.1007/s00214-009-0713-y '''The lithium-thiophene interaction: a critical study using highly-correlated electronic structure approaches of quantum chemistry''']<br>M. Caffarel, A. Scemama, A. Ramirez-Solis<br> Theoretical Chemistry Accounts 126(3) 275, (2010).
 
[http://dx.doi.org/10.1007/s00214-009-0713-y '''The lithium-thiophene interaction: a critical study using highly-correlated electronic structure approaches of quantum chemistry''']<br>M. Caffarel, A. Scemama, A. Ramirez-Solis<br> Theoretical Chemistry Accounts 126(3) 275, (2010).
  
 
== Other publications ==
 
== Other publications ==

Revision as of 14:33, 26 October 2011

Our recent publications

QMC publications by scientific activities

QMC Reviews

  • 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.
  • 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)
  • 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).
  • 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).

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

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