Analysis 0f the divide-and-conquer method for electronic structure calculations

Published

Journal Article

© 2016 American Mathematical Society. We study the accuracy of the divide-and-conquer method for electronic structure calculations. The analysis is conducted for a prototypical subdomain problem in the method. We prove that the pointwise difference between electron densities of the global system and the subsystem decays exponentially as a function of the distance away from the boundary of the subsystem, under the gap assumption of both the global system and the subsystem. We show that the gap assumption is crucial for the accuracy of the divide-and-conquer method by numerical examples. In particular, we show examples with the loss of accuracy when the gap assumption of the subsystem is invalid.

Full Text

Duke Authors

Cited Authors

  • Chen, J; Lu, J

Published Date

  • January 1, 2016

Published In

Volume / Issue

  • 85 / 302

Start / End Page

  • 2919 - 2938

International Standard Serial Number (ISSN)

  • 0025-5718

Digital Object Identifier (DOI)

  • 10.1090/mcom/3066

Citation Source

  • Scopus