A hybrid approach combining energy density analysis with the interaction energy decomposition method. - Yoshiumi Kawamura; Hiromi Nakai (J. Comput. Chem., 2004)

Theoretical study on the excited states of psoralen compounds bonded to a thymine residue. - Ayako Nakata; T. Baba; H. Takahashi; Hiromi Nakai (J. Comput. Chem., 2004)

Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between CN and C4H6. - Mari Tamaoki; Yusuke Yamauchi; Hiromi Nakai (J. Comput. Chem., 2005)

Energy density analysis of cluster size dependence of surface-molecule interactions (II): Formate adsorption onto a Cu(111) surface. - Hiromi Nakai; Yasuaki Kikuchi (J. Comput. Chem., 2006)

Implementation of divide-and-conquer method including Hartree-Fock exchange interaction. - Tomoko Akama; Masato Kobayashi; Hiromi Nakai (J. Comput. Chem., 2007)

Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals. - Yutaka Imamura; Takao Otsuka; Hiromi Nakai (J. Comput. Chem., 2007)

Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core-excitation dynamics of BF3. - Takao Otsuka; Hiromi Nakai (J. Comput. Chem., 2007)

Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory. - Yutaka Imamura; Hiroyoshi Kiryu; Hiromi Nakai (J. Comput. Chem., 2008)

Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: Application to C2H4-CH4 complexes. - Yutaka Imamura; Hiromi Nakai (J. Comput. Chem., 2008)

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory. - Takashi Tsuchimochi; Masato Kobayashi; Ayako Nakata; Yutaka Imamura; Hiromi Nakai (J. Comput. Chem., 2008)

Two-level hierarchical parallelization of second-order Møller-plesset perturbation calculations in divide-and-conquer method. - Michio Katouda; Masato Kobayashi; Hiromi Nakai; Shigeru Nagase (J. Comput. Chem., 2011)

Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory. - Yutaka Imamura; Rie Kobayashi; Hiromi Nakai (ICCS, 2011)

Linear-scaling electronic structure calculation program based on divide-and-conquer method. - Hiromi Nakai; Masato Kobayashi (ICCS, 2011)

Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies. - Yutaka Imamura; Rie Kobayashi; Hiromi Nakai (J. Comput. Chem., 2013)

Kinetic energy decomposition scheme based on information theory. - Yutaka Imamura; Jun Suzuki 003; Hiromi Nakai (J. Comput. Chem., 2013)

Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets. - Masao Hayami; Junji Seino; Hiromi Nakai (J. Comput. Chem., 2014)

Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function. - Masaki Okoshi; Hiromi Nakai (J. Comput. Chem., 2014)

Local response dispersion method in periodic systems: Implementation and assessment. - Yasuhiro Ikabata; Yusuke Tsukamoto; Yutaka Imamura; Hiromi Nakai (J. Comput. Chem., 2015)

Revisiting the extrapolation of correlation energies to complete basis set limit. - Masaki Okoshi; Teruo Atsumi; Hiromi Nakai (J. Comput. Chem., 2015)

Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units. - Takeshi Yoshikawa; Hiromi Nakai (J. Comput. Chem., 2015)

Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation. - Hiroaki Nishizawa; Yoshifumi Nishimura; Masato Kobayashi; Stephan Irle; Hiromi Nakai (J. Comput. Chem., 2016)

Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit. - Junji Seino; Hiromi Nakai (J. Comput. Chem., 2016)

Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems. - Hiromi Nakai; Takeshi Yoshikawa; Yutaro Nonaka (J. Comput. Chem., 2017)

Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions. - Masahiko Nakano; Takeshi Yoshikawa; So Hirata; Junji Seino; Hiromi Nakai (J. Comput. Chem., 2017)

RAQET: Large-scale two-component relativistic quantum chemistry program package. - Masao Hayami; Junji Seino; Yuya Nakajima; Masahiko Nakano; Yasuhiro Ikabata; Takeshi Yoshikawa; Takuro Oyama; Kenta Hiraga; So Hirata; Hiromi Nakai (J. Comput. Chem., 2018)

Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations. - Yoshifumi Nishimura; Hiromi Nakai (J. Comput. Chem., 2018)

Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations. - Yoshifumi Nishimura; Hiromi Nakai (J. Comput. Chem., 2019)

GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding. - Takeshi Yoshikawa; Nana Komoto; Yoshifumi Nishimura; Hiromi Nakai (J. Comput. Chem., 2019)

Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications. - Mayu Inamori; Takeshi Yoshikawa; Yasuhiro Ikabata; Yoshifumi Nishimura; Hiromi Nakai (J. Comput. Chem., 2020)

Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations. - Yoshifumi Nishimura; Hiromi Nakai (J. Comput. Chem., 2020)

Quantum mechanical assessment on the optical properties of capsanthin conformers. - Permono Adi Putro; Aditya Wibawa Sakti; Faozan Ahmad; Hiromi Nakai; Husin Alatas (J. Comput. Chem., 2023)