Linear-scaling semiempirical quantum calculations for macromolecules


Journal Article

A linear-scaling method to carry out semiempirical quantum mechanical calculations for large systems has been developed based on the density matrix version of the divide-and-conquer approach. The method has been tested and demonstrated to be accurate and efficient. With this implementation, semiempirical quantum mechanical calculations are made possible for large molecules over 9000 atoms on a typical workstation. For biological macromolecules, solvent effects are included with a dielectric continuum model. © 1996 American Institute of Physics.

Full Text

Duke Authors

Cited Authors

  • Lee, TS; York, DM; Yang, W

Published Date

  • August 15, 1996

Published In

Volume / Issue

  • 105 / 7

Start / End Page

  • 2744 - 2750

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.472136

Citation Source

  • Scopus