A Self-Consistent First-Principles Technique Having Linear Scaling

Details A Self-Consistent First-Principles Technique Having Linear Scaling A Self-Consistent First-Principles Technique Having Linear Scaling

1995-01-25

arxiv.org/abs/mtrl-th/9501005v1

Phys. Rev. B 51, 10157 (1995)

Physics

Condensed Matter

Materials Science

12 pages, REVTeX, 2 figures

Scientific paper

10.1103/PhysRevB.51.10157

An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this respect it is related to the technique of Li, Nunes and Vanderbilt. The density matrix is expressed in terms of localized support functions, and a matrix of variational parameters, L, having a finite spatial range. The total energy is minimized with respect to both the support functions and the elements of the L matrix. The method is variational, and becomes exact as the ranges of the support functions and the L matrix are increased. We have tested the method on crystalline silicon systems containing up to 216 atoms, and we discuss some of these results.

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