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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
