Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.

ABSTRACT: To describe static correlation, we develop a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: the energy of the auxiliary system, which is determined with a chosen density functional approximation (DFA), and the excitation energy from an approximate linear response theory that restores the symmetry to that of the physical system, thus rigorously leading to a multideterminant description of the physical system. The electron density of the physical system is different from that of the auxiliary system and is uniquely determined from the functional derivative of the total energy with respect

SUBMITTER: Chen Z 

PROVIDER: S-EPMC6190833 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature