Artículos de revistas
Efficient implementation of the Hellmann-Feynman theorem in a diffusion Monte Carlo calculation
Registro en:
Journal Of Chemical Physics. Amer Inst Physics, v. 134, n. 5, 2011.
0021-9606
WOS:000287095500003
10.1063/1.3532411
Autor
Vitiello, SA
Institución
Resumen
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Kinetic and potential energies of systems of He-4 atoms in the solid phase are computed at T = 0. Results at two densities of the liquid phase are presented as well. Calculations are performed by the multiweight extension to the diffusion Monte Carlo method that allows the application of the Hellmann-Feynman theorem in a robust and efficient way. This is a general method that can be applied in other situations of interest as well. (C) 2011 American Institute of Physics. [doi:10.1063/1.3532411] 134 5 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)