Difference between revisions of "Publications"

From Qmcchem
Jump to navigation Jump to search
Line 18: Line 18:
 
# [http://dx.doi.org/10.1063/1.1765098 '''Electron pair localization function, a practical tool to visualize electron localization in molecules from quantum Monte Carlo data''']<br> A. Scemama, P. Chaquin, M. Caffarel J. Chem. Phys., vol 121, pp. 1725-1735 (2004)
 
# [http://dx.doi.org/10.1063/1.1765098 '''Electron pair localization function, a practical tool to visualize electron localization in molecules from quantum Monte Carlo data''']<br> A. Scemama, P. Chaquin, M. Caffarel J. Chem. Phys., vol 121, pp. 1725-1735 (2004)
  
−
== All QMC publications of the group by scientific activities ==
+
== QMC publications by scientific activities ==
  
 +
=== QMC Reviews===
 +
* [http://localhost '''Stochastic methods in quantum mechanics''']<br> M. Caffarel,
 +
in ''Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules'' (Kluwer Academic Publishers, 1989), pp.85-105.
 
=== Methodology ===
 
=== Methodology ===
−
 
+
* [http://localhost '''Treatment of the Schr\"{o}dinger Equation Through a Monte Carlo Method Based upon the Generalized Feynman-Kac Formula''']<br> M. Caffarel and P. Claverie, J. Stat. Phys. vol. 43, 797 (1986)
 +
* [http://localhost '''Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac formula. I. Formalism''']<br> M. Caffarel and P. Claverie, J. Chem. Phys. vol. 88, 1088 (1988)
 +
* [http://localhost '''Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac formula. II. Application to simple systems''']<br> M. Caffarel and P. Claverie, J. Chem. Phys. vol. 88, 1100(1988)
 
* [http://link.aps.org/abstract/PRE/v75/e035701 '''Improved Monte Carlo estimators for the one-body density''']<br> R. Assaraf, M. Caffarel, A. Scemama<br> Phys. Rev. E. Rapid communications, Vol. 75, pp. 035701 (2007)
 
* [http://link.aps.org/abstract/PRE/v75/e035701 '''Improved Monte Carlo estimators for the one-body density''']<br> R. Assaraf, M. Caffarel, A. Scemama<br> Phys. Rev. E. Rapid communications, Vol. 75, pp. 035701 (2007)
 
* [http://dx.doi.org/10.1002/jcc.20526 '''Maximum probability domains from quantum Monte Carlo calculations''']<br> A. Scemama, M. Caffarel, A. Savin<br> J. Comp. Chem., Vol. 28, pp. 442-454 (2006)
 
* [http://dx.doi.org/10.1002/jcc.20526 '''Maximum probability domains from quantum Monte Carlo calculations''']<br> A. Scemama, M. Caffarel, A. Savin<br> J. Comp. Chem., Vol. 28, pp. 442-454 (2006)
Line 43: Line 48:
  
 
=== Vibration ===
 
=== Vibration ===
 +
* [http://localhost '''Quantum Monte Carlo method for some model and realistic coupled anharmonic oscillators''']<br> M. Caffarel, P. Claverie, C. Mijoule, J. Andzelm, and D.R. Salahub, J. Chem. Phys. vol. 90, 990 (1989)
  
 
=== Perturbation ===
 
=== Perturbation ===
 +
* [http://localhost '''Quantum Monte Carlo-Perturbation Calculations of Interaction Energies''']<br>
 +
M. Caffarel and O. Hess, Phys. Rev. A vol. 43, 2139 (1991)
 +
* [http://localhost '''Computing Response Properties with Quantum Monte Carlo''']<br> M. Caffarel and O. Hess in AIP Conference Proceedings No 239, Advances in Biomolecular Simulations Obernai, France 1991 pp. 20-32
 +
 +
===The sign problem===
 +
* [http://localhost '''Lanczos-type Algorithm for Quantum Monte Carlo Data''']<br> M. Caffarel , F.X. Gadea, and D.M. Ceperley, Europhys. Lett. vol. 16 249 (1991).
 +
 +
=== Nodal properties===
 +
* [http://localhost '''On the Nonconservation of the Number of Nodel Cells of Eigenfunctions''']<br> M. Caffarel, X. Krokidis, and C. Mijoule, Europhys. Lett. vol. 20, 581 (1992)
  
 
=== Applications ===
 
=== Applications ===

Revision as of 14:37, 26 October 2009

Our recent publications (last 5 years)

  1. Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo
    T. Bouabça, B. Braida, and M. Caffarel, submitted
  2. 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, submitted
  3. Structural and optical properties of a neutral Nickel bisdithiolene complex. Density Functional versus Ab initio methods
    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 (2009)
  4. IRPF90: a programming environment for high performance computing
    A. Scemama, arXiv:0909.5012v1 [cs.SE] (2009)
  5. 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)
  6. 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)
  7. 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)
  8. 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)
  9. Improved Monte Carlo estimators for the one-body density
    R. Assaraf, M. Caffarel, A. Scemama, Phys. Rev. E. Rapid Comm. Vol. 75, pp. 035701 (2007)
  10. The Fermion Monte Carlo Revisited
    R. Assaraf, M. Caffarel, and A. Khelif, J. Phys. A : Math. Theor. vol.40, 1181 (2007)
  11. The application of quantum Monte Carlo to the spectroscopy of metallic molecules
    A. Ramirez-Solis and M. Caffarel, Recent Res. Develop. Chem. Phys. Editor R. Hernandez-Lamoneda. Transworld Research Kerala, India (2007)
  12. Maximum probability domains from quantum Monte Carlo calculations
    A. Scemama, M. Caffarel, A. Savin, J. Comp. Chem., Vol. 28, pp. 442-454 (2006)
  13. 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)
  14. An efficient sampling algorithm for variational Monte Carlo
    A. Scemama, T. Lelièvre, G. Stoltz, E. Cancès, M. Caffarel, J. Chem. Phys, Vol. 125, pp. 114105 (2006)
  15. Investigating the volume maximizing the probability of finding N electrons from variational Monte Carlo data
    A. Scemama, J. Theor. Comp. Chem., Vol. 4, No. 2 pp. 397-409 (2005)
  16. Towards accurate all-electron quantum Monte Carlo calculations of transition metal systems: Spectroscopy of the copper atom
    M. Caffarel, J.P. Daudey, J.L. Heully, and A. Ramirez-Solis, J. Chem. Phys. {\bf 123}, 094102 (2005)
  17. Electron pair localization function, a practical tool to visualize electron localization in molecules from quantum Monte Carlo data
    A. Scemama, P. Chaquin, M. Caffarel J. Chem. Phys., vol 121, pp. 1725-1735 (2004)

QMC publications by scientific activities

QMC Reviews

in Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules (Kluwer Academic Publishers, 1989), pp.85-105.

Methodology

Forces

Zero Variance - Zero Bias

Electron Pair Localization Function


Vibration

Perturbation

M. Caffarel and O. Hess, Phys. Rev. A vol. 43, 2139 (1991)

The sign problem

Nodal properties

Applications

Retrieved from "http://qmcchem.ups-tlse.fr/index.php?title=Publications&oldid=1413"