Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.

ABSTRACT: 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 wave functions, electron densities and energy density-functionals for ground and excited states and for different components are treated on the same footing. The method is illustrated on valence excitations of atoms and molecules. (2) Importantly, a key result is that for cases in which the high-spi

SUBMITTER: Grofe A 

PROVIDER: S-EPMC5792056 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature