Time-dependent density functional theory calculations for core-excited states: assessment of standard exchange-correlation functionals and development of a novel hybrid functional

The Journal of Chemical Physics
Ayako NakataHiromi Nakai

Abstract

A new hybrid functional for accurate descriptions of core and valence excitations, the core-valence Becke's three-parameter exchange (B3)+Lee-Yang-Paar (LYP) correlation functional (CV-B3LYP), is proposed. The construction of the new hybrid functional is based on the assessment that B3LYP performs well for properties concerning valence electrons and Becke's half-and-half exchange+LYP functional (BHHLYP), which includes 50% portion of Hartree-Fock exchange, performs well for core excitations. By using the appropriate portions of Hartree-Fock exchange for core and valence regions separately, CV-B3LYP overcomes the disadvantages of BHHLYP and B3LYP, which give inferior descriptions of valence and core excitations, respectively. Density functional theory (DFT) calculations with the CV-B3LYP functional reproduce core- and valence-orbital energies close to those of BHHLYP and B3LYP, respectively. Time-dependent DFT calculations with the CV-B3LYP functional yield both core- and valence-excitation energies with reasonable accuracy.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Apr 1, 1994·Physical Review. a· van Leeuwen R, E J Baerends
Jul 23, 2004·The Journal of Chemical Physics·Yoshihiro TawadaKimihiko Hirao
Oct 16, 2004·The Journal of Chemical Physics·Soichi ShiraiShi-Aki Hyodo
May 28, 2005·The Journal of Chemical Physics·Barbara BrenaYi Luo

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Citations

Aug 7, 2009·The Journal of Chemical Physics·Aravindhan Ganesan, Feng Wang
Jan 11, 2007·The Journal of Chemical Physics·Hilke BahmannMartin Kaupp
Apr 14, 2013·The Journal of Chemical Physics·Yu ZhangShaul Mukamel
Apr 2, 2009·The Journal of Chemical Physics·Nicholas A BesleyPeter M W Gill
Nov 27, 2007·The Journal of Chemical Physics·Martin KauppAlexei V Arbuznikov
Jul 28, 2009·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Fang-Fang Chen, Feng Wang
Feb 22, 2016·The Journal of Chemical Physics·Toni M MaierMartin Kaupp
Nov 18, 2015·Journal of Chemical Theory and Computation·Toni M MaierMartin Kaupp
Feb 19, 2015·Physical Chemistry Chemical Physics : PCCP·Wallace D Derricotte, Francesco A Evangelista
May 16, 2018·Angewandte Chemie·Yosi KratishYitzhak Apeloig
Feb 15, 2013·Journal of Computational Chemistry·Yutaka ImamuraHiromi Nakai
Jun 10, 2010·Physical Chemistry Chemical Physics : PCCP·David Robinson, Nicholas A Besley
Aug 18, 2010·Physical Chemistry Chemical Physics : PCCP·Nicholas A Besley, Frans A Asmuruf
Dec 3, 2016·The Journal of Chemical Physics·Chih-Wei WangJeng-Da Chai
Jun 9, 2020·The Journal of Chemical Physics·Toni M MaierHiromi Nakai
Feb 17, 2011·Faraday Discussions·Nicholas A Besley, David Robinson
Feb 6, 2021·Journal of Chemical Theory and Computation·Thomas FranssonAndreas Dreuw
Jul 31, 2007·The Journal of Physical Chemistry. B·Feng Wang
Jul 1, 2007·Journal of Chemical Theory and Computation·Ayako NakataHiromi Nakai
Nov 18, 2015·Journal of Chemical Theory and Computation·Paulo Cabral do CoutoPetr Slavíček
Nov 21, 2015·Journal of Chemical Theory and Computation·Jack D Wadey, Nicholas A Besley

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