Hiromi Nakai
Orcid: 0000-0001-5646-2931
According to our database1,
Hiromi Nakai
authored at least 31 papers
between 2004 and 2023.
Collaborative distances:
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Bibliography
2023
J. Comput. Chem., 2023
2020
Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations.
J. Comput. Chem., 2020
Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications.
J. Comput. Chem., 2020
2019
GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding.
J. Comput. Chem., 2019
Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations.
J. Comput. Chem., 2019
2018
Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations.
J. Comput. Chem., 2018
J. Comput. Chem., 2018
2017
Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions.
J. Comput. Chem., 2017
Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems.
J. Comput. Chem., 2017
2016
Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit.
J. Comput. Chem., 2016
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., 2016
2015
Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units.
J. Comput. Chem., 2015
J. Comput. Chem., 2015
J. Comput. Chem., 2015
2014
Acceleration of self-consistent field convergence in <i>ab initio</i> molecular dynamics simulation with multiconfigurational wave function.
J. Comput. Chem., 2014
Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets.
J. Comput. Chem., 2014
2013
J. Comput. Chem., 2013
Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies.
J. Comput. Chem., 2013
2011
Linear-scaling electronic structure calculation program based on divide-and-conquer method.
Proceedings of the International Conference on Computational Science, 2011
Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory.
Proceedings of the International Conference on Computational Science, 2011
Two-level hierarchical parallelization of second-order Møller-plesset perturbation calculations in divide-and-conquer method.
J. Comput. Chem., 2011
2008
Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory.
J. Comput. Chem., 2008
Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: Application to C<sub>2</sub>H<sub>4</sub>-CH<sub>4</sub> complexes.
J. Comput. Chem., 2008
Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory.
J. Comput. Chem., 2008
2007
Wavelet transform analysis of <i>ab initio</i> molecular dynamics simulation: Application to core-excitation dynamics of BF<sub>3</sub>.
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.
J. Comput. Chem., 2007
Implementation of divide-and-conquer method including Hartree-Fock exchange interaction.
J. Comput. Chem., 2007
2006
Energy density analysis of cluster size dependence of surface-molecule interactions (II): Formate adsorption onto a Cu(111) surface.
J. Comput. Chem., 2006
2005
Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between CN and C<sub>4</sub>H<sub>6</sub>.
J. Comput. Chem., 2005
2004
Theoretical study on the excited states of psoralen compounds bonded to a thymine residue.
J. Comput. Chem., 2004
A hybrid approach combining energy density analysis with the interaction energy decomposition method.
J. Comput. Chem., 2004