We present here an implementation of a combined variational and diffusion Monte Carlo (VMC and DMC) procedure that we have recently successfully used in describing the `solvation' of molecular and atomic ions in small He clusters. We report the details of our numerical procedure which may use both pure Metropolis sampling and Biased (Langevin) sampling. We conclude by showing a series of test calculations we have performed both on atomic and molecular impurities.

Ionic dopants in He droplets: cluster energies from a variational and diffusion Monte Carlo approach / Bodo, Enrico; Coccia, Emanuele; D., Lopez Duran; Gianturco, Francesco Antonio. - In: PHYSICA SCRIPTA. - ISSN 0031-8949. - 76:3(2007), pp. C104-C110. (Intervento presentato al convegno 16th Biennial European Conference on Dynamics of Molecular (MOLEC) tenutosi a Levico, ITALY nel SEP, 2006) [10.1088/0031-8949/76/3/n16].

Ionic dopants in He droplets: cluster energies from a variational and diffusion Monte Carlo approach

BODO, Enrico;COCCIA, EMANUELE;GIANTURCO, Francesco Antonio
2007

Abstract

We present here an implementation of a combined variational and diffusion Monte Carlo (VMC and DMC) procedure that we have recently successfully used in describing the `solvation' of molecular and atomic ions in small He clusters. We report the details of our numerical procedure which may use both pure Metropolis sampling and Biased (Langevin) sampling. We conclude by showing a series of test calculations we have performed both on atomic and molecular impurities.
2007
01 Pubblicazione su rivista::01a Articolo in rivista
Ionic dopants in He droplets: cluster energies from a variational and diffusion Monte Carlo approach / Bodo, Enrico; Coccia, Emanuele; D., Lopez Duran; Gianturco, Francesco Antonio. - In: PHYSICA SCRIPTA. - ISSN 0031-8949. - 76:3(2007), pp. C104-C110. (Intervento presentato al convegno 16th Biennial European Conference on Dynamics of Molecular (MOLEC) tenutosi a Levico, ITALY nel SEP, 2006) [10.1088/0031-8949/76/3/n16].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/129590
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