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arXiv · 1904.01309

Quantum states of confined hydrogen plasma species: Monte Carlo calculations

Gaia Micca Longo·Savino Longo·Domenico Giordano
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Abstract

The diffusion Monte Carlo method with symmetry-based state selection is used to calculate the quantum energy states of H$_2^+$ 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, $^2Π_u$ and $^2Π_g$ states of H$_2^+$ ions under spherical confinement are considered. The results are interpreted using the correlation of H$_2^+$ 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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Gaia Micca Longo, Savino Longo, Domenico Giordano. 2019-04-02. Quantum states of confined hydrogen plasma species: Monte Carlo calculations. https://doi.org/10.1088/0963-0252%2F24%2F6%2F065019

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