Linear-scaling density-functional-theory technique: The density-matrix approach

被引:133
作者
Hernandez, E [1 ]
Gillan, MJ [1 ]
Goringe, CM [1 ]
机构
[1] UNIV OXFORD, DEPT MAT, OXFORD OX1 3PH, ENGLAND
关键词
D O I
10.1103/PhysRevB.53.7147
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density-functional theory in which the ground-state energy is determined by minimization with respect to the density matrix, subject to the condition that the eigenvalues of the latter lie in the range [0,1]. Linear-scaling behavior is achieved by requiring that the density matrix should vanish when the separation of its arguments exceeds a chosen cutoff. The limitation on the eigenvalue range is imposed by the method of Li, Nunes, and Vanderbilt. The scheme is implemented by calculating all terms in the energy on a uniform real-space grid, and minimization is performed using the conjugate-gradient method. Tests on a 512-atom Si system show that the total energy converges rapidly as the range of the density matrix is increased. A discussion of the relation between the present method and other linear-scaling methods is given, and some problems that still require solution are indicated.
引用
收藏
页码:7147 / 7157
页数:11
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