ELECTRON-ION DYNAMICS - A TECHNIQUE FOR SIMULATING BOTH ELECTRONIC-TRANSITIONS AND IONIC MOTION IN MOLECULES AND MATERIALS

被引：56

作者：

ALLEN, RE

机构：

[1] Department of Physics, Texas A and M University, College Station

来源：

PHYSICAL REVIEW B | 1994年 / 50卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.50.18629

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We describe a technique for simultaneously treating the dynamics of electrons and ions. The key features are a generalized Hellmann-Feynman theorem, a standard time-dependent self-consistent-field (TDSCF) description, and use of the interaction picture to separate fast electronic oscillations from slower processes. The technique can be used in tight-binding or first-principles simulations, with either a ground-state or TDSCF Hamiltonian. © 1994 The American Physical Society.

引用

页码：18629 / 18632

页数：4

共 31 条

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