Absolute-energy-minimum principles for linear-scaling electronic-structure calculations


Journal Article

Two absolute energy minimum principles are developed for first-principle linear-scaling electronic structure calculations. One is with a normalization constraint and the other without any constraint. The density matrix is represented by a set of nonorthogonal localized orbitals and an auxiliary matrix which at the minimum becomes a generalized inverse of the overlap matrix of the localized orbitals. The number of localized orbitals is allowed to exceed the number of occupied orbitals. Comparison with other variational principles is made and numerical tests presented. © 1997 The American Physical Society.

Full Text

Duke Authors

Cited Authors

  • Yang, W

Published Date

  • January 1, 1997

Published In

Volume / Issue

  • 56 / 15

Start / End Page

  • 9294 - 9297

Electronic International Standard Serial Number (EISSN)

  • 1550-235X

International Standard Serial Number (ISSN)

  • 1098-0121

Digital Object Identifier (DOI)

  • 10.1103/PhysRevB.56.9294

Citation Source

  • Scopus