LibSC: Library for Scaling Correction Methods in Density Functional Theory.

ABSTRACT: In recent years, a series of scaling correction (SC) methods have been developed in the Yang laboratory to reduce and eliminate the delocalization error, which is an intrinsic and systematic error existing in conventional density functional approximations (DFAs) within density functional theory (DFT). On the basis of extensive numerical results, the SC methods have been demonstrated to be capable of reducing the delocalization error effectively and producing accurate descriptions for many critical and challenging problems, including the fundamental gap, photoemission spectroscopy, charge transfer excitations, and polarizability. In the development of SC methods, the SC methods were mainly implemented in the QM4D package that was developed in the Yang laboratory for research development. Th

SUBMITTER: Mei Y 

PROVIDER: S-EPMC9372917 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature