Guided random walk calculation of energies and < r2 > values of the 1g state of H2 in a magnetic field
Abstract
Energies and spatial observables for the 1g 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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