Charges and polarization without qm

  • William A. Goddard

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

Abstract

MD requires charges, but the only way to assign charges was to do QM, which is totally impractical for most materials problems. For proteins and DNA, one can limit the calculation to the monomers (or better trimers). Tony Rappe and I solved this problem in 1991. Saber Naserifar and I extended to polarization in 2017.

Original languageEnglish
Title of host publicationSpringer Series in Materials Science
PublisherSpringer Science and Business Media Deutschland GmbH
Pages1073-1077
Number of pages5
DOIs
Publication statusPublished - 1 Jan 2021
Externally publishedYes

Publication series

NameSpringer Series in Materials Science
Volume284
ISSN (Print)0933-033X
ISSN (Electronic)2196-2812

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