We propose to expand the solution of the Schrodinger equation for an atomic or molecular system as a linear combination of many-electron explicitly correlated exponentials. A series of trial wavefunctions has been optimized, minimizing the variance of the local energy for H-2 and He-2(+) in their ground state at the equilibrium distance, and their variational energy has been computed using the variational Monte Carlo method. The He-2(+) wavefunctions have been used in a series of fixed node diffusion Monte Carlo simulations, showing that, using a small number of terms, one can obtain a good estimate of the exact energy.
|Data di pubblicazione:||1995|
|Titolo:||MANY-ELECTRON CORRELATED EXPONENTIAL WAVE-FUNCTIONS - A QUANTUM MONTE-CARLO APPLICATION TO H-2 AND HE-2(+)|
|Rivista:||CHEMICAL PHYSICS LETTERS|
|Digital Object Identifier (DOI):||10.1016/0009-2614(95)00561-h|
|Codice identificativo Scopus:||2-s2.0-0010794333|
|URL:||<Go to ISI>://WOS:A1995RH74900027|
|Appare nelle tipologie:||Articolo su Rivista|