378 citations · 3.1k across the 72 of their papers we have counts for
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Accurate nonrelativistic ground-state energies of 3d transition metal atoms
A. Scemama, T. Applencourt, E. Giner +1
We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-d…
Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions
Emmanuel Giner, Anthony Scemama, Michel Caffarel
The potential energy curve of the F molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions. To keep…
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 +1
We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), a…
A Sparse SCF algorithm and its parallel implementation: Application to DFTB
Anthony Scemama, Nicolas Renon, Mathias Rapacioli
We present an algorithm and its parallel implementation for solving a self consistent problem as encountered in Hartree Fock or Density Functional Theory. The algorithm takes advan…