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...

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Detalles Bibliográficos
Autores principales: Sharma, Prachi, Bernales, Varinia, Knecht, Stefan, Truhlar, Donald G., Gagliardi, Laura
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6368241/
https://www.ncbi.nlm.nih.gov/pubmed/30842836
http://dx.doi.org/10.1039/c8sc03569e

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6368241/
https://www.ncbi.nlm.nih.gov/pubmed/30842836
http://dx.doi.org/10.1039/c8sc03569e

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