Electron density as the basic variable: a divide-and-conquer approach to the ab initio computation of large molecules

Journal Article (Journal Article)

A recently developed approach for calculations of ground states of many-electron systems is described. The method is based on density-functional theory. It uses the electron density as the basic computational variable and does not invoke molecular orbitais. A divide-and-conquer strategy is employed: a large system is first divided into subsystems in the physical space, then the densities of subsystems are calculated separately, and finally the total energy and the electron density are obtained as the sums of subsystem contributions. Various molecular calculations are presented to show that the new method is capable of describing electronic structure with accuracy comparable to the Kohn-Sham orbital approach. The method is expected to enable efficient first-principle calculations of large molecules beyond the reach of conventional approaches. Analysis is presented to address the physics underlying the method, the relation of the method to the traditional Thomas-Fermi-type theory, the effect of molecular symmetry, the scaling of computational effort, and the suitability for parallel computation. © 1992.

Full Text

Duke Authors

Cited Authors

  • Yang, W

Published Date

  • March 24, 1992

Published In

Volume / Issue

  • 255 / C

Start / End Page

  • 461 - 479

International Standard Serial Number (ISSN)

  • 0166-1280

Digital Object Identifier (DOI)

  • 10.1016/0166-1280(92)85024-F

Citation Source

  • Scopus