ABINITIO MOLECULAR-DYNAMICS - ANALYTICALLY CONTINUED ENERGY FUNCTIONALS AND INSIGHTS INTO ITERATIVE SOLUTIONS

被引：151

作者：

ARIAS, TA ^{[1
]}

PAYNE, MC ^{[1
]}

JOANNOPOULOS, JD ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,CAVENDISH LAB,CAMBRIDGE CB3 0HE,ENGLAND

来源：

PHYSICAL REVIEW LETTERS | 1992年 / 69卷 / 07期

关键词：

D O I：

10.1103/PhysRevLett.69.1077

中图分类号：

O4 [物理学];

学科分类号：

0702 [物理学];

摘要：

We present a new method for performing finite-temperature ab initio total-energy calculations at long length scales, which we demonstrate with a dynamics calculation of 50-angstrom-long phonon modes in silicon. The method involves both a prescription for the analytic continuation of traditional fermionic energy functionals into the space of nonorthonormal single-particle orbitals (speeding convergence to the minimum) and insights into the common computational physics problem of solving by iterative refinement for the state of a complex system as a function of a continuous external parameter.

引用

页码：1077 / 1080

页数：4

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