Kimihiko Hirao

Publication Activity (10 Years)

Years Active: 2000-2024
Publications (10 Years): 6

Top Topics

Information Exchange

Functional Analysis

Correlation Coefficient

Top Venues

J. Comput. Chem.

Publications

Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee
The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy. J. Comput. Chem. 45 (3) (2024)
Kimihiko Hirao, Bun Chan, Jong-Won Song, Kamala Bhattarai, Subrata Tewary
Excitation energies expressed as orbital energies of Kohn-Sham density functional theory with long-range corrected functionals. J. Comput. Chem. 41 (14) (2020)
Bun Chan, Yukio Kawashima, Kimihiko Hirao
The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method. J. Comput. Chem. 40 (1) (2019)
Jong-Won Song, Kimihiko Hirao
Accelerated long-range corrected exchange functional using a two-gaussian operator combined with one-parameter progressive correlation functional [LC-BOP(2Gau)]. J. Comput. Chem. 40 (1) (2019)
Bun Chan, Yukio Kawashima, Kimihiko Hirao
Correlation functional in screened-exchange density functional theory procedures. J. Comput. Chem. 38 (27) (2017)
Bun Chan, Jong-Won Song, Yukio Kawashima, Kimihiko Hirao
Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations. J. Comput. Chem. 37 (14) (2016)
Bun Chan, Jong-Won Song, Yukio Kawashima, Kimihiko Hirao
Toward the complete range separation of non-hybrid exchange-correlation functional. J. Comput. Chem. 36 (12) (2015)
Rahul Kar, Jong-Won Song, Kimihiko Hirao
Long-range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies. J. Comput. Chem. 34 (11) (2013)
Rahul Kar, Jong-Won Song, Takeshi Sato, Kimihiko Hirao
Long-range corrected density functionals combined with local response dispersion: A promising method for weak interactions. J. Comput. Chem. 34 (27) (2013)
Jong-Won Song, Daoling Peng, Kimihiko Hirao
A semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97). J. Comput. Chem. 32 (15) (2011)
Akinori Yonezawa, Tadashi Watanabe, Mitsuo Yokokawa, Mitsuhisa Sato, Kimihiko Hirao
Advanced Institute for Computational Science (AICS): Japanese National High-Performance Computing Research Institute and its 10-petaflops supercomputer "K". SC State of the Practice Reports (2011)
Kimihiko Hirao
The next-generation supercomputer project and a plan for the advanced institute for computational science. ICS (2010)
Ayako Nakata, Takao Tsuneda, Kimihiko Hirao
Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations. J. Comput. Chem. 30 (16) (2009)
Seiken Tokura, Takeshi Sato, Takao Tsuneda, Takahito Nakajima, Kimihiko Hirao
A dual-level state-specific time-dependent density-functional theory. J. Comput. Chem. 29 (8) (2008)
Ram Kinkar Roy, V. Usha, Bhisma K. Patel, Kimihiko Hirao
Acetalization and thioacetalization of cabonyl compounds: A case study based on global and local electrophilicity descriptors. J. Comput. Chem. 27 (6) (2006)
Henryk A. Witek, Haruyuki Nakano, Kimihiko Hirao
Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems. J. Comput. Chem. 24 (12) (2003)
Takao Tsuneda, Muneaki Kamiya, Kimihiko Hirao
Regional self-interaction correction of density functional theory. J. Comput. Chem. 24 (13) (2003)
Takeshi Yanai, Haruyuki Nakano, Takahito Nakajima, Takao Tsuneda, So Hirata, Yukio Kawashima, Yoshihide Nakao, Muneaki Kamiya, Hideo Sekino, Kimihiko Hirao
UTChem - A Program for ab initio Quantum Chemistry. International Conference on Computational Science (2003)
Takahito Nakajima, Takeshi Yanai, Kimihiko Hirao
Relativistic electronic structure theory. J. Comput. Chem. 23 (8) (2002)
Henryk A. Witek, Yoong-Kee Choe, James P. Finley, Kimihiko Hirao
Intruder state avoidance multireference Møller-Plesset perturbation theory. J. Comput. Chem. 23 (10) (2002)
Haruyuki Nakano, Ryuma Uchiyama, Kimihiko Hirao
Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions. J. Comput. Chem. 23 (12) (2002)
Susumu Yanagisawa, Takao Tsuneda, Kimihiko Hirao
Investigation of the use of density functionals in second- and third-row transition metal dimer calculations. J. Comput. Chem. 22 (16) (2001)
Yoshinao Nakagawa, Nobuo Tajima, Kimihiko Hirao
A theoretical study of catalytic hydration reactions of ethylene. J. Comput. Chem. 21 (14) (2000)