Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package. (2022)

First Author: Ahart CS
Attributed to:  HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1021/acs.jctc.2c00284

PubMed Identifier: 35700315

Publication URI: http://europepmc.org/abstract/MED/35700315

Type: Journal Article/Review

Volume: 18

Parent Publication: Journal of chemical theory and computation

Issue: 7

ISSN: 1549-9618