Linear-scaling quantum calculations using non-orthogonal localized molecular orbitals.

Journal Article (Journal Article)

An absolute energy minimum variational principle is used for carrying out linear scaling calculations with non-orthogonal localized orbitals. Compared with results based on orthogonal localized molecular orbitals, the method is shown to give significantly more accurate results when the localized molecular orbitals are allowed to be non-orthogonal. This is made possible by introducing a second minimization for approximating the inverse overlap matrix. We also show how an exact line search may be used efficiently with the conjugate gradient method for minimizing the energy functional.

Full Text

Duke Authors

Cited Authors

  • Burger, SK; Yang, W

Published Date

  • July 2008

Published In

Volume / Issue

  • 20 / 29

Start / End Page

  • 294209 -

PubMed ID

  • 25076813

Pubmed Central ID

  • 25076813

Electronic International Standard Serial Number (EISSN)

  • 1361-648X

International Standard Serial Number (ISSN)

  • 0953-8984

Digital Object Identifier (DOI)

  • 10.1088/0953-8984/20/29/294209


  • eng