Difference between revisions of "Publications"

From Qmcchem
Jump to navigation Jump to search
Line 6: Line 6:
 
* [http://arxiv1.library.cornell.edu/abs/0909.5012v1 '''IRPF90: a programming environment for high performance computing'''] A. Scemama, arXiv:0909.5012v1 [cs.SE] (2009).
 
* [http://arxiv1.library.cornell.edu/abs/0909.5012v1 '''IRPF90: a programming environment for high performance computing'''] A. Scemama, arXiv:0909.5012v1 [cs.SE] (2009).
 
* [http://dx.doi.org/10.1021/jp902028g '''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).
 
* [http://dx.doi.org/10.1021/jp902028g '''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).
* [http://dx.doi.org:10.1063/1.3086023localhost '''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).
+
* [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''']T. Bouabça, M. Caffarel, N. Ben Amor, and D. Maynau, J. Chem. Phys. vol. 130, 114107 (2009).
 
* [http://localhost '''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).
 
* [http://localhost '''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).
 
* [http://dx.doi.org/10.1103/PhysRevLett.99.153001 '''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).
 
* [http://dx.doi.org/10.1103/PhysRevLett.99.153001 '''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).

Revision as of 14:41, 24 October 2010

Our recent publications (last 5 years)

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).