Published January 26, 2021
| public
Book Section - Chapter
Charges and Polarization Without QM
- Creators
-
Goddard, William A., III
Chicago
An error occurred while generating the citation.
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.Additional details
- Eprint ID
- 107739
- Resolver ID
- CaltechAUTHORS:20210127-070440795
- Created
-
2021-01-27Created from EPrint's datestamp field
- Updated
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2021-11-16Created from EPrint's last_modified field
- Series Name
- Springer Series in Materials Science
- Series Volume or Issue Number
- 284
- Other Numbering System Name
- WAG
- Other Numbering System Identifier
- 1441