Hiromi Nakai

Publication Activity (10 Years)

Years Active: 2004-2023
Publications (10 Years): 11

Top Topics

Parallel Implementation

Density Function

Processing Units

Molecular Dynamics

Top Venues

J. Comput. Chem.

Publications

Permono Adi Putro, Aditya Wibawa Sakti, Faozan Ahmad, Hiromi Nakai, Husin Alatas
Quantum mechanical assessment on the optical properties of capsanthin conformers. J. Comput. Chem. 44 (30) (2023)
Yoshifumi Nishimura, Hiromi Nakai
Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations. J. Comput. Chem. 41 (19) (2020)
Mayu Inamori, Takeshi Yoshikawa, Yasuhiro Ikabata, Yoshifumi Nishimura, Hiromi Nakai
Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications. J. Comput. Chem. 41 (16) (2020)
Takeshi Yoshikawa, Nana Komoto, Yoshifumi Nishimura, Hiromi Nakai
GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding. J. Comput. Chem. 40 (31) (2019)
Yoshifumi Nishimura, Hiromi Nakai
Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations. J. Comput. Chem. 40 (15) (2019)
Yoshifumi Nishimura, Hiromi Nakai
Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations. J. Comput. Chem. 39 (2) (2018)
Masao Hayami, Junji Seino, Yuya Nakajima, Masahiko Nakano, Yasuhiro Ikabata, Takeshi Yoshikawa, Takuro Oyama, Kenta Hiraga, So Hirata, Hiromi Nakai
RAQET: Large-scale two-component relativistic quantum chemistry program package. J. Comput. Chem. 39 (27) (2018)
Masahiko Nakano, Takeshi Yoshikawa, So Hirata, Junji Seino, Hiromi Nakai
Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions. J. Comput. Chem. 38 (29) (2017)
Hiromi Nakai, Takeshi Yoshikawa, Yutaro Nonaka
Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems. J. Comput. Chem. 38 (1) (2017)
Junji Seino, Hiromi Nakai
Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit. J. Comput. Chem. 37 (25) (2016)
Hiroaki Nishizawa, Yoshifumi Nishimura, Masato Kobayashi, Stephan Irle, Hiromi Nakai
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. 37 (21) (2016)
Yasuhiro Ikabata, Yusuke Tsukamoto, Yutaka Imamura, Hiromi Nakai
Local response dispersion method in periodic systems: Implementation and assessment. J. Comput. Chem. 36 (5) (2015)
Masaki Okoshi, Teruo Atsumi, Hiromi Nakai
Revisiting the extrapolation of correlation energies to complete basis set limit. J. Comput. Chem. 36 (14) (2015)
Takeshi Yoshikawa, Hiromi Nakai
Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units. J. Comput. Chem. 36 (3) (2015)
Masaki Okoshi, Hiromi Nakai
molecular dynamics simulation with multiconfigurational wave function. J. Comput. Chem. 35 (20) (2014)
Masao Hayami, Junji Seino, Hiromi Nakai
Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets. J. Comput. Chem. 35 (20) (2014)
Yutaka Imamura, Rie Kobayashi, Hiromi Nakai
Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies. J. Comput. Chem. 34 (14) (2013)
Yutaka Imamura, Jun Suzuki, Hiromi Nakai
Kinetic energy decomposition scheme based on information theory. J. Comput. Chem. 34 (32) (2013)
Michio Katouda, Masato Kobayashi, Hiromi Nakai, Shigeru Nagase
Two-level hierarchical parallelization of second-order Møller-plesset perturbation calculations in divide-and-conquer method. J. Comput. Chem. 32 (13) (2011)
Yutaka Imamura, Rie Kobayashi, Hiromi Nakai
Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory. ICCS (2011)
Hiromi Nakai, Masato Kobayashi
Linear-scaling electronic structure calculation program based on divide-and-conquer method. ICCS (2011)
Yutaka Imamura, Hiromi Nakai
complexes. J. Comput. Chem. 29 (10) (2008)
Yutaka Imamura, Hiroyoshi Kiryu, Hiromi Nakai
Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory. J. Comput. Chem. 29 (5) (2008)
Takashi Tsuchimochi, Masato Kobayashi, Ayako Nakata, Yutaka Imamura, Hiromi Nakai
Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory. J. Comput. Chem. 29 (14) (2008)
Takao Otsuka, Hiromi Nakai
. J. Comput. Chem. 28 (6) (2007)
Yutaka Imamura, Takao Otsuka, Hiromi Nakai
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. 28 (12) (2007)
Tomoko Akama, Masato Kobayashi, Hiromi Nakai
Implementation of divide-and-conquer method including Hartree-Fock exchange interaction. J. Comput. Chem. 28 (12) (2007)
Hiromi Nakai, Yasuaki Kikuchi
Energy density analysis of cluster size dependence of surface-molecule interactions (II): Formate adsorption onto a Cu(111) surface. J. Comput. Chem. 27 (8) (2006)
Mari Tamaoki, Yusuke Yamauchi, Hiromi Nakai
. J. Comput. Chem. 26 (5) (2005)
Ayako Nakata, T. Baba, H. Takahashi, Hiromi Nakai
Theoretical study on the excited states of psoralen compounds bonded to a thymine residue. J. Comput. Chem. 25 (3) (2004)
Yoshiumi Kawamura, Hiromi Nakai
A hybrid approach combining energy density analysis with the interaction energy decomposition method. J. Comput. Chem. 25 (15) (2004)
Ayako Nakata, T. Baba, H. Takahashi, Hiromi Nakai
Theoretical study on the excited states of psoralen compounds bonded to a thymine residue. J. Comput. Chem. 25 (2) (2004)