Kimihiko Hirao

Overview

Best Publications

• A long-range correction scheme for generalized-gradient-approximation exchange functionals

  Hisayoshi Iikura;Takao Tsuneda;Takeshi Yanai;Kimihiko Hirao

  2602
  Citations

• A long-range-corrected time-dependent density functional theory

  Yoshihiro Tawada;Takao Tsuneda;Susumu Yanagisawa;Takeshi Yanai

  2152
  Citations

• Multireference Møller-Plesset method

  K. Hirao

  837
  Citations

• Cluster expansion of the wavefunction. Symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory

  H. Nakatsuji;K. Hirao

  742
  Citations

• NWChem: Past, Present, and Future

  E. Aprà;E. J. Bylaska;W. A. de Jong;N. Govind

  687
  Citations

• NWChem: Past, present, and future

  E. Aprà;E. J. Bylaska;W. A. de Jong;N. Govind

  670
  Citations

• On Koopmans' theorem in density functional theory.

  Takao Tsuneda;Jong-Won Song;Satoshi Suzuki;Kimihiko Hirao

  588
  Citations

• Multireference Møller—Plesset perturbation theory for high-spin open-shell systems

  K. Hirao

  411
  Citations

• On non-negativity of Fukui function indices

  Ram Kinkar Roy;Sourav Pal;Kimihiko Hirao

  370
  Citations

• State-specific multireference Møller—Plesset perturbation treatment for singlet and triplet excited states, ionized states and electron attached states of H2O

  K. Hirao

  342
  Citations

• A NEW ONE-PARAMETER PROGRESSIVE COLLE-SALVETTI-TYPE CORRELATION FUNCTIONAL

  Takao Tsuneda;Toshihisa Suzumura;Kimihiko Hirao

  340
  Citations

• The higher-order Douglas–Kroll transformation

  Takahito Nakajima;Kimihiko Hirao

  329
  Citations

• Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter

  Jong-Won Song;Tsuyoshi Hirosawa;Takao Tsuneda;Kimihiko Hirao

  323
  Citations

• A density functional study of van der Waals interactions

  Muneaki Kamiya;Takao Tsuneda;Kimihiko Hirao

  322
  Citations

• Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method.

  Muneaki Kamiya;Hideo Sekino;Takao Tsuneda;Kimihiko Hirao

  322
  Citations

• The Douglas-Kroll-Hess approach.

  Takahito Nakajima;Kimihiko Hirao

  319
  Citations

• Polarizability and second hyperpolarizability evaluation of long molecules by the density functional theory with long-range correction

  Hideo Sekino;Yasuyuki Maeda;Muneaki Kamiya;Kimihiko Hirao

  282
  Citations

• Multireference Møller–Plesset perturbation treatment of potential energy curve of N2

  K. Hirao

  263
  Citations

• A generalization of the Davidson's method to large nonsymmetric eigenvalue problems

  K. Hirao;H. Nakatsuji

  261
  Citations

• An investigation of density functionals: The first-row transition metal dimer calculations

  Susumu Yanagisawa;Takao Tsuneda;Kimihiko Hirao

  257
  Citations