Open AccessImplementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package
Author(s) -
Christian S. Ahart,
Kevin M. Rosso,
Jochen Blumberger
Publication year - 2022
Publication title -
journal of chemical theory and computation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.001
H-Index - 185
eISSN - 1549-9626
pISSN - 1549-9618
DOI - 10.1021/acs.jctc.2c00284
Subject(s) - density functional theory , gaussian , electron , work (physics) , phase (matter) , electron transfer , constraint (computer aided design) , quantum tunnelling , molecular dynamics , statistical physics , plane (geometry) , physics , computer science , chemistry , materials science , computational chemistry , quantum mechanics , mathematics , geometry
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