研究者詳細 - 安田　耕二

論文 - 安田　耕二

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Learning organo-transition metal catalyzed reactions by graph neural networks

Sakai, M; Kaneshige, M; Yasuda, K

JOURNAL OF COMPUTATIONAL CHEMISTRY 45 巻 ( 6 ) 頁： 341 - 351 2024年3月

Molecules with a TEMPO-based head group as high-performance organic friction modifiers

Hou Jinchi, Tsukamoto Masaki, Hor Seanghai, Chen Xingyu, Yang Juntao, Zhang Hedong, Koga Nobuaki, Yasuda Koji, Fukuzawa Kenji, Itoh Shintaro, Azuma Naoki

FRICTION 11 巻 ( 2 ) 頁： 316 - 332 2023年2月

Adsorption Behavior of TEMPO-Based Organic Friction Modifiers during Sliding between Iron Oxide Surfaces: A Molecular Dynamics Study

Chen Xingyu, Yang Juntao, Yasuda Koji, Koga Nobuaki, Zhang Hedong

LANGMUIR 38 巻 ( 10 ) 頁： 3170 - 3179 2022年3月

グラフニューラルネットワークによる有機遷移金属反応の学習招待有り査読有り

酒井基至, 金重光典, 安田耕二

Journal of Computer Chemistry, Japan 21 巻 ( 4 ) 頁： 126 - 128 2022年

特徴ベクトルから分子構造を生成するアルゴリズム招待有り査読有り

陸明浩, 安田耕二

17 巻 ( 5 ) 頁： 228-231 2019年3月

Resonance State Method for Electron Injection in Dye Sensitized Solar Cells

Sulzer David, Yasuda Koji

JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14 巻 ( 10 ) 頁： 5090-5104 2018年10月

A New Method To Evaluate Excited States Lifetimes Based on Green's Function: Application to Dye-Sensitized Solar Cells 査読有り

David Sulzer, Satoru Iuchi, Koji Yasuda

J. Chem. Theory Comput. 12 巻頁： 3074−3086 2016年

1. Improving DIIS convergence for metallic systems using Gaussian basis set 査読有り

David Sulzer, Satoru Iuchi, Koji Yasuda

Chemical Physics Letters 635 巻 ( 16 ) 頁： 201-204 2015年

Efficient calculation of two-electron integrals for high angular basis functions 査読有り

Koji Yasuda, Hironori Maruoka

International Journal of Quantum Chemistry 2013年12月

担当区分：筆頭著者記述言語：英語掲載種別：研究論文（学術雑誌）

The computation of electron repulsion integrals (ERIs) is the most time-consuming process in the density functional calculation using Gaussian basis set. Many temporal ERIs are calculated, and most are stored on slower storage, such as cache or memory, because of the shortage of registers, which are the fastest storage in a CPU. Moreover, the heavy register usage makes it difficult to launch many concurrent threads on a graphics processing unit (GPU) to hide latency.
Hence we propose to optimize the calculation order of one-center ERIs to minimize the number of registers used, and to calculate each ERI with three or six cooperating threads. The performance of this method is measured on a recent CPU and a GPU. The proposed approach is found to be efficient for high angular basis functions with a GPU. When combined with a recent GPU, it accelerates the computation almost 4-fold.

DOI： 10.1002/qua.24607

Acceleration of computatuonal quantum chemistry by Heterogeneous computer architectures 査読有り

Y. Furukawa, R. Koga, K. Yasuda

Proceeding of International Conference on Modeling and Simulation Technology 頁： 1 2011年10月

*グラフィックボードで計算物理を招待有り査読有り

安田　耕二

日本物理学会誌 64 巻 ( 8 ) 頁： 637-639 2009年

*Size extensivity of the variational reduced-density-matrix method 査読有り

Maho Nakata, Koji Yasuda

Physical Review A 80 巻 ( 4 ) 頁： 042109 2009年

担当区分：筆頭著者記述言語：英語掲載種別：研究論文（学術雑誌）

With the density-matrix variational method, the ground-state energy of a many-electron system is calculated by minimizing the energy expectation value subject to the selected representability conditions for the second-order reduced-density matrix (2-RDM). There is a lack of size extensivity under the P, Q, and G conditions of this method by applying to M noninteracting atoms and molecules up to M=32; BeM, (CH4)M, and (N2)M. The energy per molecule (E/M) monotonically decreases as M increases, showing the lack of size extensivity in this method. The inextensive contributions to energies are 3×10-4 and 3×10-3 a.u. for (CH4)M and (N2)M using the STO-6G basis set, respectively. In the examples studied, E/M approaches a finite value as M-->[infinity]. The intermolecular elements of 2-RDMs do not satisfy the cumulant expansion.

Comment on "Family of modified contracted Schroedinger equations" 査読有り

Koji Yasuda

Physical Review A 79 巻 ( 1 ) 頁： 016101 2009年

Two-Electron Integral Evaluation on the Graphics Processor Unit 査読有り

Koji Yasuda

Journal of Computational Chemistry 29 巻 ( 3 ) 頁： 334-342 2008年2月

*Accelerating Density Functional Calculations with Graphics Processing Unit 査読有り

Koji Yasuda

Journal of Chemical Theory and Computation 4 巻 ( 8 ) 頁： 1230-1236 2008年

*The extension of the fragment molecular orbital method with the many-particle Green's function 査読有り

Koji Yasuda, Daisuke Yamaki

The Journal of Chemical Physics 125 巻頁： 154101 2006年10月

担当区分：筆頭著者記述言語：英語掲載種別：研究論文（学術雑誌）

By using the many-particle Green's function (GF) the extension of the fragment molecular orbital (FMO) method by Kitaura et al. [Chem. Phys. Lett. 313, 701 (1999)] is proposed. It is shown that the partial summation of the cluster expansion of GF reproduces the same extrapolation formula as that of FMO. Therefore we can determine the excitation energy, the transition moment, and the linear response of a molecule from GF approximated with the FMO procedure. It is also shown that no wave function exists which is consistent to the FMO results. The perturbation expansion in which the self-consistent charge approximation defines the unperturbed state is reported. By using it the three-body effects missing in the pair approximation of FMO are analyzed and the corrections to the energy and the reduced density matrices are proposed. In contrast to the previous works these new corrections are not expressed as the addition or the subtraction of the energies of fragments. They are size extensive and require only the quantities available by the FMO calculation.

Determination of the Hubbard model parameters by using the unrestricted Hartree-Fock solutions, and improvement of their energies 査読有り

Daisuke Yamaki, Koji Yasuda, Kizashi Yamaguchi

International Journal of Quantum Chemistry 103 巻 ( 1 ) 頁： 73-81 2005年

Simple minimum principle to derive a quantum-mechanical/ molecular-mechanical method 査読有り

Koji Yasuda, Daisuke Yamaki

Journal of Chemical Physics 121 巻頁： 3964 2004年

Uniqueness of the solution of the contracted Schrödinger equation. 査読有り

Koji Yasuda

Physical Review A 65 巻頁： 052121 2002年

*Local approximation of the correlation energy functional in the density matrix functional theory 査読有り

Koji Yasuda

Physical Review Letters 88 巻 ( 5 ) 頁： 053001 2002年

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