Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals

[Image: see text] An efficient new molecular orbital (MO) basis algorithm is reported implementing the pair atomic resolution of the identity approximation (PARI) to evaluate the exact exchange contribution (K) to self-consistent field methods, such as hybrid and range-separated hybrid density funct...

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Detalles Bibliográficos
Autores principales: Manzer, Samuel F., Epifanovsky, Evgeny, Head-Gordon, Martin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4325599/
https://www.ncbi.nlm.nih.gov/pubmed/25691831
http://dx.doi.org/10.1021/ct5008586

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4325599/
https://www.ncbi.nlm.nih.gov/pubmed/25691831
http://dx.doi.org/10.1021/ct5008586

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