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M06-SX screened-exchange density functional for chemistry and solid-state physics

Screened-exchange hybrid density functionals are especially recommended for solid-state systems because they combine the advantages of hybrid functionals with the correct physics and lower computational cost associated with the attenuation of Hartree–Fock exchange at long range. We present a screene...

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Detalhes bibliográficos
Publicado no:Proc Natl Acad Sci U S A
Main Authors: Wang, Ying, Verma, Pragya, Zhang, Lujia, Li, Yaqi, Liu, Zhonghua, Truhlar, Donald G., He, Xiao
Formato: Artigo
Idioma:Inglês
Publicado em: National Academy of Sciences 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7007546/
https://ncbi.nlm.nih.gov/pubmed/31953258
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1913699117
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