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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共 98 条
  • [61] The Douglas-Kroll-Hess Approach
    Nakajima, Takahito
    Hirao, Kimihiko
    [J]. CHEMICAL REVIEWS, 2012, 112 (01) : 385 - 402
  • [62] Fragment molecular orbital method: use of approximate electrostatic potential
    Nakano, T
    Kaminuma, T
    Sato, T
    Fukuzawa, K
    Akiyama, Y
    Uebayasi, M
    Kitaura, K
    [J]. CHEMICAL PHYSICS LETTERS, 2002, 351 (5-6) : 475 - 480
  • [63] Relativistic diffusion Monte Carlo method: Zeroth-order regular approximation-diffusion Monte Carlo method in a spin-free formalism
    Nakatsuka, Yutaka
    Nakajima, Takahito
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (15)
  • [64] Relativistic quantum Monte Carlo method using zeroth-order regular approximation Hamiltonian
    Nakatsuka, Yutaka
    Nakajima, Takahito
    Nakata, Maho
    Hirao, Kimihiko
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (05)
  • [65] The ORCA program system
    Neese, Frank
    [J]. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2012, 2 (01) : 73 - 78
  • [66] Canonical purification of the density matrix in electronic-structure theory
    Palser, AHR
    Manolopoulos, DE
    [J]. PHYSICAL REVIEW B, 1998, 58 (19): : 12704 - 12711
  • [67] Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
    Perdew, JP
    Ruzsinszky, A
    Tao, JM
    Staroverov, VN
    Scuseria, GE
    Csonka, GI
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (06)
  • [68] CONVERGENCE ACCELERATION OF ITERATIVE SEQUENCES - THE CASE OF SCF ITERATION
    PULAY, P
    [J]. CHEMICAL PHYSICS LETTERS, 1980, 73 (02) : 393 - 398
  • [69] A self-contained and portable density functional theory library for use in ab initio quantum chemistry programs
    Salek, Pawel
    Hesselmann, Andreas
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2007, 28 (16) : 2569 - 2575
  • [70] Optimization of configuration interaction coefficients in multideterminant Jastrow-Slater wave functions
    Schautz, F
    Fahy, S
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (09) : 3533 - 3539
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