Ontology highlight
ABSTRACT:
SUBMITTER: Grofe A
PROVIDER: S-EPMC5792056 | biostudies-literature | 2017 Oct
REPOSITORIES: biostudies-literature
Grofe Adam A Chen Xin X Liu Wenjian W Gao Jiali J
The journal of physical chemistry letters 20170922 19
Kohn-Sham density functional theory has been tremendously successful in chemistry and physics. Yet, it is unable to describe the energy degeneracy of spin-multiplet components with any approximate functional. This work features two contributions. (1) We present a multistate density functional theory (MSDFT) to represent spin-multiplet components and to determine multiplet energies. MSDFT is a hybrid approach, taking advantage of both wave function theory and density functional theory. Thus, the ...[more]