Ab initio centroid molecular dynamics: a fully quantum method for condensed-phase dynamics simulations

被引:81
作者
Pavese, M
Berard, DR
Voth, GA [1 ]
机构
[1] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA
[2] Univ Utah, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA
基金
美国国家科学基金会;
关键词
D O I
10.1016/S0009-2614(98)01326-8
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 fully quantum molecular dynamics method is presented which combines ab initio Car-Parrinello molecular dynamics with centroid molecular dynamics. The first technique allows the forces on the atoms to be obtained from ab initio electronic structure. The second technique, given the forces on the atoms, allows one to calculate an approximate quantum time evolution for the nuclei. The combination of the two, therefore, represents the first feasible approach to simulating the fully quantum dynamics of a many-body system. An application to excess proton translocation along a model water wire will be presented. (C) 1999 Elsevier Science B.V. All rights reserved.
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页码:93 / 98
页数:6
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