Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes

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 stud...

Fuld beskrivelse

Na minha lista:
Bibliografiske detaljer
Udgivet i:Chem Sci
Main Authors: Sharma, Prachi, Bernales, Varinia, Knecht, Stefan, Truhlar, Donald G., Gagliardi, Laura
Format: Artigo
Sprog:Inglês
Udgivet: Royal Society of Chemistry 2018
Fag:
Chemistry
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6368241/
https://ncbi.nlm.nih.gov/pubmed/30842836
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c8sc03569e
Tags: Tilføj Tag
Ingen Tags, Vær først til at tagge denne postø!

Lignende værker