A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules

Journal Article (Journal Article)

A density matrix divide-and-conquer method is proposed for electronic structure calculation of large molecules. It is based on partition of density matrix and thus applicable to both density-functional and Hartree-Fock method. Compared to the original formulation with electron density, the present method is more efficient and as accurate. © 1995 American Institute of Physics.

Full Text

Duke Authors

Cited Authors

  • Yang, W; Lee, TS

Published Date

  • January 1, 1995

Published In

Volume / Issue

  • 103 / 13

Start / End Page

  • 5674 - 5678

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.470549

Citation Source

  • Scopus