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

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

1998-10-15

arxiv.org/abs/physics/9810030v1

Physics

Atomic and Molecular Clusters

10 pages, no figures

Scientific paper

10.1103/PhysRevA.59.2521

Energies and spatial observables for the $^1\Sigma_g$ 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.

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