Ontology highlight
ABSTRACT:
SUBMITTER: Sharma P
PROVIDER: S-EPMC6368241 | biostudies-literature | 2019 Feb
REPOSITORIES: biostudies-literature
Chemical science 20181126 6
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to calculate correlation energy starting from a DMRG wave function using pair-density functional theory (PDFT). We applied this new approach, called DMRG-PDFT, to study singlet-triplet gaps in polyacenes and polyacetylenes that require active spaces larger than the feasibility limit of the conventional complete active-space self-consistent field (CASSCF) method. Th ...[more]