20th, Octobre 2014 : Méthodes d'interaction de configurations et Monte Carlo quantique : marier le meilleur des deux monde
- Accurate nonrelativistic ground-state energies of 3d transition metal atoms, Anthony Scemama, Thomas Applencourt, Emmanuel Giner and Michel Caffarel (2014), J. Chem. Phys., arXiv:1409.3671 [physics.chem-ph]
- Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions, Emmanuel Giner, Anthony Scemama and Michel Caffarel (2014), J. Chem. Phys., arXiv:1408.3672 [physics.chem-ph]
- 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 (2014)*J. Chem. Theor. Comp.*
- 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).
- Selected Configuration Interaction for QMC, GDR Correl meeting, Paris 2013
- Determinant based separable MRPT2, Jujols meeting, Mülheim 2014
- Selected Configuration Interaction for DMC, PAMO meeting, Reims 2014
- Coupling Configuration Interaction ans quantum Monte Carlo : The best of both world, Laboratoire de Chimie et Physique Quantique, Toulouse 2014
- The Quantum Package
- A set of libraries and tools to easily write quantum chemistry programs.
- QMC=Chem
- Massively parallel general Quantum Monte Carlo code
- Slater-Condon rules
- Computes Slater-Condon rules using SSE4.2 and popcnt for determinant-driven calculations