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
N1 - Funding Information:
The calculations were performed in part at the Research Center for Computational Science (RCCS) of the Okazaki National Research Institutes. This study was partially supported by a Grant-in-Aid for Exploratory Research, ‘KAKENHI 16655010’, from the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, a NAREGI Nano-Science Project of MEXT the 21st Century Center Of Excellence (21COE) ‘Practical Nano-Chemistry’ from MEXT, and the ‘Development of high-performance computational environment for quantum chemical calculation and its assessment’ from the Advanced Research Institute for Science and Engineering (RISE), Waseda University. One of the authors (Y.I.) is indebted for the JSPS Research Fellowship for Young Scientists. This Letter was partially supported by a Grant-in-Aid for JSPS Fellows from MEXT.
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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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 -