Mixed quantum classical steps:: a DVR hopping method

被引：4

作者：

Bastida, A ^{[1
]}

Zúñiga, J

Requena, A

Halberstadt, N

Beswick, JA

机构：

[1] Univ Murcia, Dept Quim Fis, E-30100 Murcia, Spain

[2] Univ Toulouse 3, IRSAMC, F-31062 Toulouse, France

来源：

PHYSCHEMCOMM | 2000年 / 1-14期

关键词：

D O I：

10.1039/b002769n

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new method that allows mixing of a quantum and a classical description in a system where the quantum dynamics involves both bound and continuum states is presented. The description of the quantum degrees of freedom is based on a discrete variable representation (DVR), and the coupling with the classical degrees of freedom follows the surface hopping method using the fewest switches algorithm developed by Tully(10) (J. C. Tully, J. Chem. Phys., 1990, 93, 1061). The method is applied to the simple model of a quantum particle (wave packet) colliding with a "classical" particle adsorbed on a solid surface, which has been studied by other methods.

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页码：29 / 35

页数：7

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