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Abstract
The diffusion Monte Carlo method with symmetry-based state selection is used to calculate the quantum energy states of confined into potential barriers of atomic dimensions (a model for these ions in solids). Special solutions are employed, permitting one to obtain satisfactory results with rather simple native code. As a test case, and states of ions under spherical confinement are considered. The results are interpreted using the correlation of states to atomic orbitals of H atoms lying on the confining surface and perturbation calculations. The method is straightforwardly applied to cavities of any shape and different hydrogen plasma species (at least one-electron ones, including H) for future studies with real crystal symmetries.
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