Hiroshi Nakatsuji

Overview

Best Publications

• Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories

  Hiroshi Nakatsuji

  834
  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

• Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories

  Hiroshi Nakatsuji

  469
  Citations

• Cluster expansion of the wavefunction, valence and rydberg excitations, ionizations, and inner-valence ionizations of CO2 and N2O studied by the sac and sac CI theories

  Hiroshi Nakatsuji

  383
  Citations

• Direct Determination of the Quantum-Mechanical Density Matrix Using the Density Equation

  Hiroshi Nakatsuji;Koji Yasuda

  339
  Citations

• Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm

  Maho Nakata;Hiroshi Nakatsuji;Masahiro Ehara;Mitsuhiro Fukuda

  326
  Citations

• Equation for the direct determination of the density matrix

  Hiroshi Nakatsuji

  319
  Citations

• Description of two- and many-electron processes by the SAC-CI method

  Hiroshi Nakatsuji

  269
  Citations

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

  K. Hirao;H. Nakatsuji

  261
  Citations

• Solving the Schrödinger equation for helium atom and its isoelectronic ions with the free iterative complement interaction "ICI… method

  Hiroyuki Nakashima;Hiroshi Nakatsuji

  243
  Citations

• EXCITED AND IONIZED STATES OF FREE BASE PORPHIN STUDIED BY THE SYMMETRY ADAPTED CLUSTER-CONFIGURATION INTERACTION (SAC-CI) METHOD

  Hiroshi Nakatsuji;Jun‐ya Hasegawa;Masahiko Hada

  210
  Citations

• Red light in chemiluminescence and yellow-green light in bioluminescence: color-tuning mechanism of firefly, Photinus pyralis, studied by the symmetry-adapted cluster-configuration interaction method.

  Naoki Nakatani;Jun-Ya Hasegawa;Hiroshi Nakatsuji

  200
  Citations

• Theoretical Studies on the Color-Tuning Mechanism in Retinal Proteins

  Kazuhiro Fujimoto;Shigehiko Hayashi;Jun-ya Hasegawa;Hiroshi Nakatsuji

  196
  Citations

• DIRECT DETERMINATION OF THE QUANTUM-MECHANICAL DENSITY MATRIX USING THE DENSITY EQUATION. II.

  Koji Yasuda;Hiroshi Nakatsuji

  194
  Citations

• Structure of the exact wave function

  Hiroshi Nakatsuji

  172
  Citations

• Cluster expansion of the wave function. Valence and Rydberg excitations and ionizations of pyrrole, furan, and cyclopentadiene

  H. Nakatsuji;O. Kitao;T. Yonezawa

  153
  Citations

• General SCF operator satisfying correct variational condition

  Unknown

  152
  Citations

• Cluster expansion of the wavefunction. Pseduo-orbital theory applied to spin correlation

  H. Nakatsuji;H. Nakatsuji;K. Hirao;K. Hirao

  149
  Citations

• Vibrationally resolved O 1s photoelectron spectrum of water

  R. Sankari;M. Ehara;H. Nakatsuji;Y. Senba

  146
  Citations

• Theoretical Study of the Excited States of Chlorin, Bacteriochlorin, Pheophytin a, and Chlorophyll a by the SAC/SAC-CI Method

  J. Hasegawa;Y. Ozeki;K. Ohkawa;M. Hada

  146
  Citations

• Scaled Schrödinger equation and the exact wave function.

  Hiroshi Nakatsuji

  135
  Citations