Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators

被引：282

作者：

Marzari, N ^{[1
]}

Vanderbilt, D ^{[1
]}

Payne, MC ^{[1
]}

机构：

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

来源：

PHYSICAL REVIEW LETTERS | 1997年 / 79卷 / 07期

关键词：

D O I：

10.1103/PhysRevLett.79.1337

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A new method is presented for performing first-principles molecular-dynamics simulations of systems with variable occupancies. We adopt a matrix representation for the one-particle statistical operator <(Gamma)over cap> to introduce a ''projected'' free energy functional G that depends on the Kohn-Sham orbitals only and that is invariant under their unitary transformations. The Liouville equation [<(Gamma)over cap>, (H) over cap] = 0 is always satisfied, guaranteeing a very efficient and robust variational minimization algorithm, that can also be extended to nonconventional entropic formulations.

引用

页码：1337 / 1340

页数：4

共 20 条

[1] AB-INITIO MOLECULAR-DYNAMICS WITH EXCITED ELECTRONS [J].