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Hiromi Nakai
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2020 – today
- 2023
- [j30]Permono Adi Putro
, Aditya Wibawa Sakti
Quantum mechanical assessment on the optical properties of capsanthin conformers. J. Comput. Chem. 44(30): 2319-2331 (2023) - 2020
- [j29]Mayu Inamori, Takeshi Yoshikawa
Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications. J. Comput. Chem. 41(16): 1538-1548 (2020) - [j28]Yoshifumi Nishimura
Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations. J. Comput. Chem. 41(19): 1759-1772 (2020)
2010 – 2019
- 2019
- [j27]Yoshifumi Nishimura
Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations. J. Comput. Chem. 40(15): 1538-1549 (2019) - [j26]Takeshi Yoshikawa
GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding. J. Comput. Chem. 40(31): 2778-2786 (2019) - 2018
- [j25]Yoshifumi Nishimura
Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations. J. Comput. Chem. 39(2): 105-116 (2018) - [j24]Masao Hayami, Junji Seino, Yuya Nakajima
RAQET: Large-scale two-component relativistic quantum chemistry program package. J. Comput. Chem. 39(27): 2333-2344 (2018) - 2017
- [j23]Hiromi Nakai
Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems. J. Comput. Chem. 38(1): 7-14 (2017) - [j22]Masahiko Nakano, Takeshi Yoshikawa
Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions. J. Comput. Chem. 38(29): 2520-2527 (2017) - 2016
- [j21]Hiroaki Nishizawa, Yoshifumi Nishimura
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): 1983-1992 (2016) - [j20]Junji Seino, Hiromi Nakai
Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit. J. Comput. Chem. 37(25): 2304-2315 (2016) - 2015
- [j19]Takeshi Yoshikawa
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): 164-170 (2015) - [j18]Yasuhiro Ikabata
Local response dispersion method in periodic systems: Implementation and assessment. J. Comput. Chem. 36(5): 303-311 (2015) - [j17]Masaki Okoshi
Revisiting the extrapolation of correlation energies to complete basis set limit. J. Comput. Chem. 36(14): 1075-1082 (2015) - 2014
- [j16]Masaki Okoshi
Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function. J. Comput. Chem. 35(20): 1473-1480 (2014) - [j15]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): 1517-1527 (2014) - 2013
- [j14]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): 1218-1225 (2013) - [j13]Yutaka Imamura, Jun Suzuki
Kinetic energy decomposition scheme based on information theory. J. Comput. Chem. 34(32): 2787-2795 (2013) - 2011
- [j12]Michio Katouda
Two-level hierarchical parallelization of second-order Møller-plesset perturbation calculations in divide-and-conquer method. J. Comput. Chem. 32(13): 2756-2764 (2011) - [c2]Hiromi Nakai
Linear-scaling electronic structure calculation program based on divide-and-conquer method. ICCS 2011: 1145-1150 - [c1]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: 1151-1156
2000 – 2009
- 2008
- [j11]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): 735-740 (2008) - [j10]Yutaka Imamura, Hiromi Nakai
Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: Application to C2H4-CH4 complexes. J. Comput. Chem. 29(10): 1555-1563 (2008) - [j9]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): 2311-2316 (2008) - 2007
- [j8]Takao Otsuka, Hiromi Nakai
Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core-excitation dynamics of BF3. J. Comput. Chem. 28(6): 1137-1144 (2007) - [j7]Tomoko Akama, Masato Kobayashi, Hiromi Nakai
Implementation of divide-and-conquer method including Hartree-Fock exchange interaction. J. Comput. Chem. 28(12): 2003-2012 (2007) - [j6]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): 2067-2074 (2007) - 2006
- [j5]Hiromi Nakai
Energy density analysis of cluster size dependence of surface-molecule interactions (II): Formate adsorption onto a Cu(111) surface. J. Comput. Chem. 27(8): 917-925 (2006) - 2005
- [j4]Mari Tamaoki, Yusuke Yamauchi, Hiromi Nakai
Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between CN and C4H6. J. Comput. Chem. 26(5): 436-442 (2005) - 2004
- [j3]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): 179-188 (2004) - [j2]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): 309 (2004) - [j1]Yoshiumi Kawamura, Hiromi Nakai
A hybrid approach combining energy density analysis with the interaction energy decomposition method. J. Comput. Chem. 25(15): 1882-1887 (2004)
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