Hiromi Nakai

32 papers Misc 2Journal 30
YearRankTypeTitle / Venue / Authors
2023 J jnl
Quantum mechanical assessment on the optical properties of capsanthin conformers.
J. Comput. Chem.
Permono Adi Putro, Aditya Wibawa Sakti, Faozan Ahmad, Hiromi Nakai, Husin Alatas
2020 J jnl
Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations.
J. Comput. Chem.
Yoshifumi Nishimura, Hiromi Nakai
2020 J jnl
Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications.
J. Comput. Chem.
Mayu Inamori, Takeshi Yoshikawa, Yasuhiro Ikabata, Yoshifumi Nishimura, Hiromi Nakai
2019 J jnl
Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations.
J. Comput. Chem.
Yoshifumi Nishimura, Hiromi Nakai
2019 J jnl
GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding.
J. Comput. Chem.
Takeshi Yoshikawa, Nana Komoto, Yoshifumi Nishimura, Hiromi Nakai
2018 J jnl
Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations.
J. Comput. Chem.
Yoshifumi Nishimura, Hiromi Nakai
2018 J jnl
RAQET: Large-scale two-component relativistic quantum chemistry program package.
J. Comput. Chem.
Masao Hayami, Junji Seino, Yuya Nakajima, Masahiko Nakano, Yasuhiro Ikabata, Takeshi Yoshikawa, Takuro Oyama, Kenta Hiraga, So Hirata, Hiromi Nakai
2017 J jnl
Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions.
J. Comput. Chem.
Masahiko Nakano, Takeshi Yoshikawa, So Hirata, Junji Seino, Hiromi Nakai
2017 J jnl
Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems.
J. Comput. Chem.
Hiromi Nakai, Takeshi Yoshikawa, Yutaro Nonaka
2016 J jnl
Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit.
J. Comput. Chem.
Junji Seino, Hiromi Nakai
2016 J jnl
Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.
J. Comput. Chem.
Hiroaki Nishizawa, Yoshifumi Nishimura, Masato Kobayashi, Stephan Irle, Hiromi Nakai
2015 J jnl
Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units.
J. Comput. Chem.
Takeshi Yoshikawa, Hiromi Nakai
2015 J jnl
Local response dispersion method in periodic systems: Implementation and assessment.
J. Comput. Chem.
Yasuhiro Ikabata, Yusuke Tsukamoto, Yutaka Imamura, Hiromi Nakai
2015 J jnl
Revisiting the extrapolation of correlation energies to complete basis set limit.
J. Comput. Chem.
Masaki Okoshi, Teruo Atsumi, Hiromi Nakai
2014 J jnl
Acceleration of self-consistent field convergence in
J. Comput. Chem.
Masaki Okoshi, Hiromi Nakai
2014 J jnl
Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets.
J. Comput. Chem.
Masao Hayami, Junji Seino, Hiromi Nakai
2013 J jnl
Kinetic energy decomposition scheme based on information theory.
J. Comput. Chem.
Yutaka Imamura, Jun Suzuki, Hiromi Nakai
2013 J jnl
Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies.
J. Comput. Chem.
Yutaka Imamura, Rie Kobayashi, Hiromi Nakai
2011 Misc conf
Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory.
ICCS
Yutaka Imamura, Rie Kobayashi, Hiromi Nakai
2011 Misc conf
Linear-scaling electronic structure calculation program based on divide-and-conquer method.
ICCS
Hiromi Nakai, Masato Kobayashi
2011 J jnl
Two-level hierarchical parallelization of second-order Møller-plesset perturbation calculations in divide-and-conquer method.
J. Comput. Chem.
Michio Katouda, Masato Kobayashi, Hiromi Nakai, Shigeru Nagase
2008 J jnl
Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory.
J. Comput. Chem.
Takashi Tsuchimochi, Masato Kobayashi, Ayako Nakata, Yutaka Imamura, Hiromi Nakai
2008 J jnl
Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory.
J. Comput. Chem.
Yutaka Imamura, Hiroyoshi Kiryu, Hiromi Nakai
2008 J jnl
Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: Application to C
J. Comput. Chem.
Yutaka Imamura, Hiromi Nakai
2007 J jnl
Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.
J. Comput. Chem.
Yutaka Imamura, Takao Otsuka, Hiromi Nakai
2007 J jnl
Implementation of divide-and-conquer method including Hartree-Fock exchange interaction.
J. Comput. Chem.
Tomoko Akama, Masato Kobayashi, Hiromi Nakai
2007 J jnl
Wavelet transform analysis of
J. Comput. Chem.
Takao Otsuka, Hiromi Nakai
2006 J jnl
Energy density analysis of cluster size dependence of surface-molecule interactions (II): Formate adsorption onto a Cu(111) surface.
J. Comput. Chem.
Hiromi Nakai, Yasuaki Kikuchi
2005 J jnl
Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between CN and C
J. Comput. Chem.
Mari Tamaoki, Yusuke Yamauchi, Hiromi Nakai
2004 J jnl
A hybrid approach combining energy density analysis with the interaction energy decomposition method.
J. Comput. Chem.
Yoshiumi Kawamura, Hiromi Nakai
2004 J jnl
Theoretical study on the excited states of psoralen compounds bonded to a thymine residue.
J. Comput. Chem.
Ayako Nakata, T. Baba, H. Takahashi, Hiromi Nakai
2004 J jnl
Theoretical study on the excited states of psoralen compounds bonded to a thymine residue.
J. Comput. Chem.
Ayako Nakata, T. Baba, H. Takahashi, Hiromi Nakai