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

被引：21

作者：

Bodo, E.

Coccia, E.

Lopez-Duran, D.

Gianturco, F. A.

机构：

[1] Univ Roma La Sapienza, Dept Chem, I-00185 Rome, Italy

[2] Univ Roma La Sapienza, CNISM, I-00185 Rome, Italy

[3] CSIC, Inst Matemat & Fis Fundamental, E-28006 Madrid, Spain

来源：

PHYSICA SCRIPTA | 2007年 / 76卷 / 03期

关键词：

D O I：

10.1088/0031-8949/76/3/N16

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

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收藏

页码：C104 / C110

页数：7

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