Separated-pair approximation and separated-pair pair-density functional theory

Multi-configuration pair-density functional theory (MC-PDFT) has proved to be a powerful way to combine the capabilities of multi-configuration self-consistent-field theory to represent the an electronic wave function with a highly efficient way to include dynamic correlation energy by density funct...

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Detalles Bibliográficos
Autores principales: Odoh, Samuel O., Manni, Giovanni Li, Carlson, Rebecca K., Truhlar, Donald G., Gagliardi, Laura
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2016
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6003605/
https://www.ncbi.nlm.nih.gov/pubmed/29997782
http://dx.doi.org/10.1039/c5sc03321g

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6003605/
https://www.ncbi.nlm.nih.gov/pubmed/29997782
http://dx.doi.org/10.1039/c5sc03321g

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