ADIABATICITY IN 1ST-PRINCIPLES MOLECULAR-DYNAMICS

被引:276
作者
BLOCHL, PE
PARRINELLO, M
机构
[1] IBM Research Division, Zurich Research Laboratory
来源
PHYSICAL REVIEW B | 1992年 / 45卷 / 16期
关键词
D O I
10.1103/PhysRevB.45.9413
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Car-Parrinello-like simulations critically depend on the ability to control the drift of the electronic wave functions away from the instantaneous ground state. This problem, particularly severe for metals, is gaining more importance as the time scale of such simulations increases. Here a method is proposed that solves the problem by introducing two separate thermostats for ions and electrons, without adding to the computational cost. A detailed analysis of the nonadiabatic behavior leads to a strategy that minimizes the resulting errors. An application of the method to molten aluminum is presented.
引用
收藏
页码:9413 / 9416
页数:4
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