NTChem: A High-Performance Software Package for Quantum Molecular Simulation

被引：51
作者：
Nakajima, Takahito [1 ]
Katouda, Michio [1 ]
Kamiya, Muneaki [1 ,2 ]
Nakatsuka, Yutaka [1 ]
机构：
[1] RIKEN Adv Inst Computat Sci, Computat Mol Sci Res Team, Chuo Ku, Kobe, Hyogo 6500047, Japan
[2] Gifu Univ, Dept Policy Studies, Fac Reg Studies, Gifu 5011193, Japan
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2015年 / 115卷 / 05期
关键词：
NTChem; quantum chemistry software; K computer; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE CALCULATIONS; PLESSET PERTURBATION-THEORY; HYBRID PARALLEL ALGORITHM; MONTE-CARLO; EXCITATION-ENERGIES; HARTREE-FOCK; EFFICIENT IMPLEMENTATION; PROGRAM SYSTEM; WAVE-FUNCTIONS;
D O I：
10.1002/qua.24860
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In this Software News, the authors introduce NTChem, a new comprehensive software package developed in Japan, for ab initio quantum chemistry calculations. It includes various high-performance computational methods and functions for quantum molecular simulations. Furthermore, it is designed for high-performance calculations on a computer with numerous compute nodes. Therefore, it makes optimum use of the K computer's processing power. This Software News specifically examines the parallel performance of NTChem on the K computer. (c) 2014 Wiley Periodicals, Inc.
引用
收藏
页码：349 / 359
页数：11
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