# Difference between revisions of "Publications"

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− | == Our recent publications == | + | == Our recent publications (last 5 years) == |

# [http://localhost '''Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo''']<br> T. Bouabça, B. Braida, and M. Caffarel, ''submitted'' | # [http://localhost '''Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo''']<br> T. Bouabça, B. Braida, and M. Caffarel, ''submitted'' | ||

# [http://localhost '''The lithium-thiophene interaction: a critical study using highly-correlated electronic structure approaches of quantum chemistry''']<br>M. Caffarel, A. Scemama, A. Ramirez-Solis, Theoretical Chemistry Accounts, ''submitted'' | # [http://localhost '''The lithium-thiophene interaction: a critical study using highly-correlated electronic structure approaches of quantum chemistry''']<br>M. Caffarel, A. Scemama, A. Ramirez-Solis, Theoretical Chemistry Accounts, ''submitted'' |

## Revision as of 14:23, 26 October 2009

## Contents

## Our recent publications (last 5 years)

**Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo**

T. Bouabça, B. Braida, and M. Caffarel,*submitted***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***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)**IRPF90: a programming environment for high performance computing**

A. Scemama, arXiv:0909.5012v1 [cs.SE] (2009)**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)**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)**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)**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)**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)**The Fermion Monte Carlo Revisited**

R. Assaraf, M. Caffarel, and A. Khelif, J. Phys. A : Math. Theor. vol.40, 1181 (2007)**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)**Maximum probability domains from quantum Monte Carlo calculations**

A. Scemama, M. Caffarel, A. Savin, J. Comp. Chem., Vol. 28, pp. 442-454 (2006)**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)**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)**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)**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)**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)

## All QMC publications of the group by scientific activities

### Methodology

**Improved Monte Carlo estimators for the one-body density**

R. Assaraf, M. Caffarel, A. Scemama

Phys. Rev. E. Rapid communications, Vol. 75, pp. 035701 (2007)**Maximum probability domains from quantum Monte Carlo calculations**

A. Scemama, M. Caffarel, A. Savin

J. Comp. Chem., Vol. 28, pp. 442-454 (2006)**A few aspects of QMC for molecules**in "Mathematical and Numerical Aspects of Quantum Chemistry Problems"

M. Caffarel, R. Assaraf, A. Khelif, A. Scemama, A. Ramirez-Solis

Mathematisches Forschunginstitut Oberwolfach, p.7 Report No. 47/2006 (2006).**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)**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)**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)

### Forces

### Zero Variance - Zero Bias

**Improved Monte Carlo estimators for the one-body density**

R. Assaraf, M. Caffarel, A. Scemama

Phys. Rev. E. Rapid communications, Vol. 75, pp. 035701 (2007)

### Electron Pair Localization Function

**The lithium-thiophene interaction: a multireference quantum Monte Carlo study of the bond energy and the Electron Pair Localization Function**

M. Caffarel, A. Scemama, A. Ramirez-Solis

Theoretical Chemistry Accounts,*submitted***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)**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)

### Vibration

### Perturbation

### Applications

**The lithium-thiophene interaction: a multireference quantum Monte Carlo study of the bond energy and the Electron Pair Localization Function**

M. Caffarel, A. Scemama, A. Ramirez-Solis

Theoretical Chemistry Accounts,*submitted***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)**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)