Regular Article - Molecular Physics and Chemical Physics
The unbiased diffusion Monte Carlo: a versatile tool for two-electron systems confined in different geometries
Department of Chemistry, Università degli Studi di Bari Aldo Moro, Via Orabona 4, 70125, Bari, Italy
2 Istituto per la Scienza e Tecnologia dei Plasmi – Consiglio Nazionale delle Ricerche, Bari Section, Via Amendola 122/D, 70125, Bari, Italy
3 Osservatorio Astrofisico di Arcetri, Largo Enrico Fermi 5, Florence, Italy
4 European Space Agency – ESTEC (Retired), Noordwijk, The Netherlands
Accepted: 17 February 2021
Published online: 5 March 2021
Computational codes based on the diffusion Monte Carlo method can be used to determine the quantum state of two-electron systems confined by external potentials of various natures and geometries. In this work, we show how the application of this technique in its simplest form, that does not employ complex analytic guess functions, allows to obtain satisfactory results and, at the same time, to write programs that are readily adaptable from one type of confinement to another. This adaptability allows an easy exploration of the many possibilities in terms of both geometry and structure of the system. To illustrate these results, we present calculations in the case of two-electron hydrogen-based species ( and and two different types of confinement, nanotube-like and octahedral crystal field.
© The Author(s) 2021
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