A random-walk simulation of the Schrödinger equation: H+3
Abstract
A simple random-walk method for obtaining ab initio solutions of the Schrödinger equation is examined in its application to the case of the molecular ion H+3 in the equilateral triangle configuration with side length R=1.66 bohr. The method, which is based on the similarity of the Schrödinger equation and the diffusion equation, involves the random movement of imaginary particles (psips) in electron configuration space subject to a variable chance of multiplication or disappearance. The computation requirements for high accuracy in determining energies of H+3 are greater than those of existing LCAO-MO-SCF-CI methods. For more complex molecular systems the method may be competitive.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- August 1975
- DOI:
- 10.1063/1.431514
- Bibcode:
- 1975JChPh..63.1499A
- Keywords:
-
- 03.65.Ge;
- Solutions of wave equations: bound states