Guided random walk calculation of energies and $<\sq {r^2} >$ values of the $^1Σ_g$ state of H_2 in a magnetic field

Abstract

Energies and spatial observables for the $^1Σ_g$ state of the hydrogen molecule in magnetic fields parallel to the proton-proton axis are calculated with a guided random walk Feynman-Kac algorithm. We demonstrate that the accuracy of the results and the simplicity of the method may prove it a viable alternative to large basis set expansions for small molecules in applied fields.