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pro vyhledávání: '"Selim Romero"'
Accurate prediction of spin-state energy difference is crucial for understanding the spin crossover (SCO) phenomena and is very challenging for the density functional approximations, especially for the local and semi-local approximations, due to delo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50cb8eeda06b4d57f0bab0ee89570b44
http://arxiv.org/abs/2211.03935
http://arxiv.org/abs/2211.03935
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0be5aba76eea1df6db670d6ae4317fb
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(3)
A recently proposed local self-interaction correction (LSIC) method [Zope \textit{et al.} J. Chem. Phys., 2019,{\bf 151}, 214108] when applied to the simplest local density approximation provides significant improvement over standard Perdew-Zunger SI
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9bbcb001b877118584c21ce7036c6d99
https://pubmed.ncbi.nlm.nih.gov/33459302
https://pubmed.ncbi.nlm.nih.gov/33459302
Autor:
Selim Romero, John P. Perdew, Rajendra R. Zope, Yoh Yamamoto, Puskar Bhattarai, Biswajit Santra, Koblar A. Jackson, Juan E. Peralta, Chandra Shahi, Kamal Wagle
Publikováno v:
The Journal of Chemical Physics. 152:214109
The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional. Unfortunately
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7839d913f223c47d45f0b277609bba60
https://doi.org/10.1063/5.0010375
https://doi.org/10.1063/5.0010375
Publikováno v:
The Journal of Chemical Physics. 152:174112
The Perdew-Zunger (PZ) method provides a way to remove the self-interaction (SI) error from density functional approximations on an orbital by orbital basis. The PZ method provides significant improvements for the properties such as barrier heights o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ab60a5e822c75de1da27634b8e38f63
https://doi.org/10.1063/5.0004738
https://doi.org/10.1063/5.0004738