Hiromi Nakai - researchr alias

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2011

Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theoryYutaka Imamura, Rie Kobayashi, Hiromi Nakai. procedia, 4:1151-1156, 2011. [doi]

Two-level hierarchical parallelization of second-order Møller-plesset perturbation calculations in divide-and-conquer methodMichio Katouda, Masato Kobayashi, Hiromi Nakai, Shigeru Nagase. jcc, 32(13):2756-2764, 2011. [doi]

Linear-scaling electronic structure calculation program based on divide-and-conquer methodHiromi Nakai, Masato Kobayashi. procedia, 4:1145-1150, 2011. [doi]

2008

Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theoryYutaka Imamura, Hiroyoshi Kiryu, Hiromi Nakai. jcc, 29(5):735-740, 2008. [doi]

Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: Application to C::2::H::4::-CH::4:: complexesYutaka Imamura, Hiromi Nakai. jcc, 29(10):1555-1563, 2008. [doi]

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theoryTakashi Tsuchimochi, Masato Kobayashi, Ayako Nakata, Yutaka Imamura, Hiromi Nakai. jcc, 29(14):2311-2316, 2008. [doi]

2007

Implementation of divide-and-conquer method including Hartree-Fock exchange interactionTomoko Akama, Masato Kobayashi, Hiromi Nakai. jcc, 28(12):2003-2012, 2007. [doi]

Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionalsYutaka Imamura, Takao Otsuka, Hiromi Nakai. jcc, 28(12):2067-2074, 2007. [doi]

Wavelet transform analysis of ::::ab initio:::: molecular dynamics simulation: Application to core-excitation dynamics of BF::3::Takao Otsuka, Hiromi Nakai. jcc, 28(6):1137-1144, 2007. [doi]

2006

Energy density analysis of cluster size dependence of surface-molecule interactions (II): Formate adsorption onto a Cu(111) surfaceHiromi Nakai, Yasuaki Kikuchi. jcc, 27(8):917-925, 2006. [doi]

2005

Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between CN and C::4::H::6::Mari Tamaoki, Yusuke Yamauchi, Hiromi Nakai. jcc, 26(5):436-442, 2005. [doi]

2004

Theoretical study on the excited states of psoralen compounds bonded to a thymine residueAyako Nakata, T. Baba, H. Takahashi, Hiromi Nakai. jcc, 25(3):309, 2004. [doi]

Theoretical study on the excited states of psoralen compounds bonded to a thymine residueAyako Nakata, T. Baba, H. Takahashi, Hiromi Nakai. jcc, 25(2):179-188, 2004. [doi]