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Published January 26, 2021 | Version public
Book Section - Chapter Metadata-only

Charges and Polarization Without QM

Creators

  • 1. ROR icon California Institute of Technology

Contributors

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.

Additional Information

© Springer Nature Switzerland AG 2021. First Online: 26 January 2021.

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Identifiers

Eprint ID
107739
Resolver ID
CaltechAUTHORS:20210127-070440795

Dates

Created
2021-01-27
Created from EPrint's datestamp field
Updated
2021-11-16
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Caltech Custom Metadata

Series Name
Springer Series in Materials Science
Series Volume or Issue Number
284
Other Numbering System Name
WAG
Other Numbering System Identifier
1441