List of works - Hiromi Nakai

A hybrid approach combining energy density analysis with the interaction energy decomposition method

scientific article published in November 2004

Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer

scientific article published on 28 February 2007

Acceleration of self-consistent field convergence inab initiomolecular dynamics simulation with multiconfigurational wave function

article

Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions

scientific article published in May 2015

Agglomeration Suppression of a Fe-Supported Catalyst and its Utilization for Low-Temperature Ammonia Synthesis in an Electric Field

scientific article published on 17 March 2020

Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method

scientific article published in August 2007

An effective energy gradient expression for divide-and-conquer second-order Møller–Plesset perturbation theory ⬇️

scientific article published on January 28, 2013

Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation

scientific article

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory

scientific article

Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density

scientific article published in 2021

Bond Energy Density Analysis Combined with Informatics Technique

scientific article published on 28 August 2019

Bond energy analysis revisited and designed toward a rigorous methodology

scientific article published on 01 September 2011

Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory

scientific article published in April 2008

Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions.

scientific article published on 10 August 2017

Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube

scientific article published on 18 February 2020

Cristaxenicin A, an antiprotozoal xenicane diterpenoid from the deep sea gorgonian Acanthoprimnoa cristata

scientific article published on 14 November 2012

Dcdftbmd : Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations

scientific article published on 03 March 2019

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

scientific article published on 01 December 2009

Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases

scientific article

Density-Functional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al2O3 Surface

scientific article published on 18 March 2020

Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals

scientific article published in September 2007

Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method

article

Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level

scientific article

Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System

scientific article published on 23 December 2015

Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water.

scientific article published on 23 January 2017

Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations

scientific article published in September 2009

Dynamic hyperpolarizability calculations of large systems: the linear-scaling divide-and-conquer approach

scientific article published in February 2012

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals.

scientific article published in January 2015

Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method

scientific article published on 23 August 2019

Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems

scientific article published on 5 October 2016

Elimination of Translational and Rotational Motions in Nuclear Orbital Plus Molecular Orbital Theory: Contribution of the First-Order Rovibration Coupling.

scientific article published in November 2006

Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory.

scientific article published in April 2005

Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: application of Moller-Plesset perturbation theory

scientific article published in May 2006

Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: application to C2H4--CH4 complexes

scientific article

Energy density analysis of cluster size dependence of surface-molecule interactions (II): formate adsorption onto a Cu(111) surface

scientific article published in June 2006

Energy density analysis of cluster size dependence of surface-molecule interactions: H2, C2H2, C2H4, and CO adsorption onto Si(100)-(2x1) surface

scientific article published in September 2004

Erratum: “Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density” [J. Chem. Phys. 148, 241705 (2018)]

scientific article published on 01 August 2018

Extension and acceleration of relativistic density functional theory based on transformed density operator

scientific article published on 01 April 2019

Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets

scientific article published on 3 June 2014

Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations

scientific article published in July 2008

Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory.

scientific article published in September 2012

Extension of the Core-Valence-Rydberg B3LYP Functional to Core-Excited-State Calculations of Third-Row Atoms

scientific article published in July 2007

Fast Nonadiabatic Molecular Dynamics via Spin-Flip Time-Dependent Density-Functional Tight-Binding Approach: Application to Nonradiative Relaxation of Tetraphenylethylene with Locked Aromatic Rings

scientific article published on 16 November 2020

Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems

scientific article published on 01 June 2020

GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding

scientific article published on 22 August 2019

Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant.

scientific article published in March 2018

Generalized Møller-Plesset Multiconfiguration Perturbation Theory Applied to an Open-Shell Antisymmetric Product of Strongly Orthogonal Geminals Reference Wave Function

scientific article published on 16 October 2012

Generalized Møller−Plesset Partitioning in Multiconfiguration Perturbation Theory

scientific article published on 17 June 2010

Grid-based energy density analysis: implementation and assessment

scientific article published in January 2007

Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion

scientific article published on 01 January 2020

Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations

scientific article published on 01 May 2020

How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method.

scientific article published on 18 April 2012

Hybrid approach for ab initio molecular dynamics simulation combining energy density analysis and short-time Fourier transform: energy transfer spectrogram

scientific article published in July 2005

Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: core-valence-Rydberg B3LYP.

scientific article published in August 2006

Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree-Fock Method Based on the Infinite-Order Douglas-Kroll-Hess Relativistic Hamiltonian with Local Unitary Transformation

scientific article published on 5 April 2016

Implementation of divide-and-conquer method including Hartree-Fock exchange interaction

scientific article published in September 2007

Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit

scientific article published on 25 July 2016

Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study

scientific article published on 09 February 2011

Kinetic energy decomposition scheme based on information theory

scientific article published on 16 October 2013

Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method

scientific article published on 02 March 2020

Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method

scientific article published on 01 January 2020

Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units.

scientific article

Linearity condition for orbital energies in density functional theory: construction of orbital-specific hybrid functional

scientific article published in March 2011

Local response dispersion method in periodic systems: Implementation and assessment

scientific article published on 08 December 2014

Local response dispersion method. II. Generalized multicenter interactions

scientific article published on 01 November 2010

Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction

scientific article published on 01 October 2012

Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian

scientific article published on 01 June 2012

Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules

scientific article published on 01 July 2013

Machine-learned electron correlation model based on correlation energy density at complete basis set limit

scientific article published on 01 July 2019

Machine-learned electron correlation model based on frozen core approximation

scientific article published on 01 November 2020

Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions:Ab initioNOMO/MBPT and CC methods

article by Hiromi Nakai & Keitaro Sodeyama published 15 January 2003 in Journal of Chemical Physics

Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation

scientific article published in March 2008

New recurrence relations for the rapid evaluation of electron repulsion integrals based on the accompanying coordinate expansion formula

scientific article published in September 2004

Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations

scientific article published on 01 June 2020

Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: application to photoactive yellow protein.

scientific article published on 29 April 2013

Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations

scientific article published on 18 October 2017

Quantum chemical approach for condensed-phase thermochemistry: proposal of a harmonic solvation model.

scientific article

Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation

scientific article published on 01 May 2018

Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: A simulated phase estimation study

scholarly article by Libor Veis et al published 22 June 2016 in International Journal of Quantum Chemistry

Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite

scientific article published on 05 December 2019

Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: exact formula and its approximate treatment

scientific article published in January 2011

Relativistic local hybrid functionals and their impact on 1s core orbital energies

scientific article published on 01 June 2020

Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory

scientific article published on 01 November 2019

Reversible Sodium Metal Electrodes: Is Fluorine an Essential Interphasial Component?

scientific article published on 14 May 2019

Revisiting the extrapolation of correlation energies to complete basis set limit.

scientific article published in April 2015

Rigorous non-Born-Oppenheimer theory: combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory

scientific article published in July 2011

Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations.

scientific article

Robust design of D-π-A model compounds using digital structures for organic DSSC applications

scientific article published on 04 November 2020

Scalable Ehrenfest Molecular Dynamics Exploiting the Locality of Density-Functional Tight-Binding Hamiltonian

scientific article published on 03 December 2021

Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix

scientific article published in November 2006

Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density

scientific article published on 01 June 2018

Short-time Fourier transform analysis of ab initio molecular dynamics simulation: collision reaction between NH+4 (NH3)2 and NH3.

scientific article

Short-time Fourier transform analysis of real-time time-dependent Hartree–Fock and time-dependent density functional theory calculations with Gaussian basis functions

scientific article published on 01 February 2010

Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume.

scientific article

Sodium- and Potassium-Hydrate Melts Containing Asymmetric Imide Anions for High-Voltage Aqueous Batteries

scientific article published on 30 August 2019

Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications

scientific article published on 27 March 2020

Synthesis of the pivalamidate-bridged pentanuclear platinum(II,III) linear complexes with Pt...Pt interactions

scientific article published in November 2005

The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies

scientific article published in October 2016

Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries.

scientific article published on 12 February 2018

Theoretical study on the excited states of psoralen compounds bonded to a thymine residue.

scientific article

Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation

scientific article published on 18 June 2016

Time-dependent density functional theory calculations for core-excited states: assessment of standard exchange-correlation functionals and development of a novel hybrid functional

scientific article published in March 2006

Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding

scientific article published on 13 February 2021

Two-level hierarchical parallelization of second-order Møller-Plesset perturbation calculations in divide-and-conquer method

scientific article published on 5 July 2011

UV−Visible and1H or13C NMR Spectroscopic Studies on the Specific Interaction between Lithium Ions and the Anion from Tropolone or 4-Isopropyltropolone (Hinokitiol) and on the Formation of Protonated Tropolones in Acetonitrile or Other Solvents

scientific article published on 27 January 2007

Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules.

scientific article

Unveiling controlling factors of the S0/S1 minimum energy conical intersection (2): Application to penalty function method

scientific article published on 01 April 2020

Wavelet transform analysis of ab initio molecular dynamics simulation: application to core-excitation dynamics of BF3.

scientific article published in April 2007

List of works by Hiromi Nakai

A hybrid approach combining energy density analysis with the interaction energy decomposition method

Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer

Acceleration of self-consistent field convergence inab initiomolecular dynamics simulation with multiconfigurational wave function

Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions

Agglomeration Suppression of a Fe-Supported Catalyst and its Utilization for Low-Temperature Ammonia Synthesis in an Electric Field

Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method

An effective energy gradient expression for divide-and-conquer second-order Møller–Plesset perturbation theory ⬇️

Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory

Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density

Bond Energy Density Analysis Combined with Informatics Technique

Bond energy analysis revisited and designed toward a rigorous methodology

Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory

Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions.

Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube

Cristaxenicin A, an antiprotozoal xenicane diterpenoid from the deep sea gorgonian Acanthoprimnoa cristata

Dcdftbmd : Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases

Density-Functional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al2O3 Surface

Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals

Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method

Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level

Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System

Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water.

Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations

Dynamic hyperpolarizability calculations of large systems: the linear-scaling divide-and-conquer approach

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals.

Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method

Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems

Elimination of Translational and Rotational Motions in Nuclear Orbital Plus Molecular Orbital Theory: Contribution of the First-Order Rovibration Coupling.

Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory.

Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: application of Moller-Plesset perturbation theory

Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: application to C2H4--CH4 complexes

Energy density analysis of cluster size dependence of surface-molecule interactions (II): formate adsorption onto a Cu(111) surface

Energy density analysis of cluster size dependence of surface-molecule interactions: H2, C2H2, C2H4, and CO adsorption onto Si(100)-(2x1) surface

Erratum: “Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density” [J. Chem. Phys. 148, 241705 (2018)]

Extension and acceleration of relativistic density functional theory based on transformed density operator

Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets

Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations

Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory.

Extension of the Core-Valence-Rydberg B3LYP Functional to Core-Excited-State Calculations of Third-Row Atoms

Fast Nonadiabatic Molecular Dynamics via Spin-Flip Time-Dependent Density-Functional Tight-Binding Approach: Application to Nonradiative Relaxation of Tetraphenylethylene with Locked Aromatic Rings

Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems

GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding

Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant.

Generalized Møller-Plesset Multiconfiguration Perturbation Theory Applied to an Open-Shell Antisymmetric Product of Strongly Orthogonal Geminals Reference Wave Function

Generalized Møller−Plesset Partitioning in Multiconfiguration Perturbation Theory

Grid-based energy density analysis: implementation and assessment

Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion

Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations

How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method.

Hybrid approach for ab initio molecular dynamics simulation combining energy density analysis and short-time Fourier transform: energy transfer spectrogram

Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: core-valence-Rydberg B3LYP.

Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree-Fock Method Based on the Infinite-Order Douglas-Kroll-Hess Relativistic Hamiltonian with Local Unitary Transformation

Implementation of divide-and-conquer method including Hartree-Fock exchange interaction

Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit

Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study

Kinetic energy decomposition scheme based on information theory

Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method

Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method

Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units.

Linearity condition for orbital energies in density functional theory: construction of orbital-specific hybrid functional

Local response dispersion method in periodic systems: Implementation and assessment

Local response dispersion method. II. Generalized multicenter interactions

Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction

Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian

Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules

Machine-learned electron correlation model based on correlation energy density at complete basis set limit

Machine-learned electron correlation model based on frozen core approximation

Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions:Ab initioNOMO/MBPT and CC methods

Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation

New recurrence relations for the rapid evaluation of electron repulsion integrals based on the accompanying coordinate expansion formula

Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations

Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: application to photoactive yellow protein.

Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations

Quantum chemical approach for condensed-phase thermochemistry: proposal of a harmonic solvation model.

Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation

Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: A simulated phase estimation study