Order-N implementation of exact exchange in extended insulating systems

被引：127

作者：

Wu, Xifan ^{[1
]}

Selloni, Annabella ^{[1
]}

Car, Roberto ^{[1
]}

机构：

[1] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 08期

关键词：

ab initio calculations; band structure; density functional theory; elemental semiconductors; HF calculations; molecular dynamics method; silicon; tight-binding calculations; INITIO MOLECULAR-DYNAMICS; DENSITY FUNCTIONALS;

D O I：

10.1103/PhysRevB.79.085102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Exact (Hartree-Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density-functional theory. So far, however, computational cost has limited the use of exact exchange in plane-wave calculations for extended systems. We show that this difficulty can be overcome by performing a unitary transformation from Bloch to maximally localized Wannier functions in combination with an efficient technique to compute real-space Coulomb integrals. The resulting scheme scales linearly with system size. We validate the scheme with representative applications.

引用

页数：5

共 21 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].