TAO-DFT fictitious temperature made simple.

ABSTRACT: Over the past few years, thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys., 2012, 136, 154104] has been proved to be an efficient electronic structure method for investigating the ground-state properties of large electronic systems with strong static correlation effects. In TAO-DFT, the strength of static correlation in an electronic system at zero temperature is closely related to the so-called fictitious temperature (i.e., the temperature of the corresponding noninteracting reference system). In this work, we propose a simple model to define the optimal system-independent fictitious temperature of a given energy functional in TAO-DFT. Besides, we employ this model to determine the optimal system-independent fictitious tempe

SUBMITTER: Chen BJ 

PROVIDER: S-EPMC9026342 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature