Abstract
We propose and assess an exchange-correlation functional, BmLBLYP, in order to describe both core and valence excited states with high accuracy in the time-dependent density functional theory (TDDFT) calculations. The BmLBLYP functional is designed to adopt the modified van Leeuwen-Baerends (mLB) and the Becke 88 (B88) exchange functionals, combined with the Lee-Yang-Parr (LYP) correlation functional. The combination of BmLBLYP is based on the analysis that the LB94 functional behaves better for the core excitations than the B88 functional, while the opposite is true for the valence excitations. Numerical assessment confirms the high accuracy and wide applicability of the BmLBLYP functional.
| Original language | English |
|---|---|
| Pages (from-to) | 297-303 |
| Number of pages | 7 |
| Journal | Chemical Physics Letters |
| Volume | 419 |
| Issue number | 1-3 |
| DOIs | |
| Publication status | Published - 2006 Feb 15 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
- Condensed Matter Physics
Cite this
Time-dependent density functional theory (TDDFT) calculations for core-excited states : Assessment of an exchange functional combining the Becke88 and van Leeuwen-Baerends-type functionals. / Imamura, Yutaka; Nakai, Hiromi.
In: Chemical Physics Letters, Vol. 419, No. 1-3, 15.02.2006, p. 297-303.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Time-dependent density functional theory (TDDFT) calculations for core-excited states
T2 - Assessment of an exchange functional combining the Becke88 and van Leeuwen-Baerends-type functionals
AU - Imamura, Yutaka
AU - Nakai, Hiromi
PY - 2006/2/15
Y1 - 2006/2/15
N2 - We propose and assess an exchange-correlation functional, BmLBLYP, in order to describe both core and valence excited states with high accuracy in the time-dependent density functional theory (TDDFT) calculations. The BmLBLYP functional is designed to adopt the modified van Leeuwen-Baerends (mLB) and the Becke 88 (B88) exchange functionals, combined with the Lee-Yang-Parr (LYP) correlation functional. The combination of BmLBLYP is based on the analysis that the LB94 functional behaves better for the core excitations than the B88 functional, while the opposite is true for the valence excitations. Numerical assessment confirms the high accuracy and wide applicability of the BmLBLYP functional.
AB - We propose and assess an exchange-correlation functional, BmLBLYP, in order to describe both core and valence excited states with high accuracy in the time-dependent density functional theory (TDDFT) calculations. The BmLBLYP functional is designed to adopt the modified van Leeuwen-Baerends (mLB) and the Becke 88 (B88) exchange functionals, combined with the Lee-Yang-Parr (LYP) correlation functional. The combination of BmLBLYP is based on the analysis that the LB94 functional behaves better for the core excitations than the B88 functional, while the opposite is true for the valence excitations. Numerical assessment confirms the high accuracy and wide applicability of the BmLBLYP functional.
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UR - http://www.scopus.com/inward/citedby.url?scp=31544478251&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2005.11.084
DO - 10.1016/j.cplett.2005.11.084
M3 - Article
AN - SCOPUS:31544478251
VL - 419
SP - 297
EP - 303
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -