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NTChem: A high‐performance software package for quantum molecular simulation
Author(s) -
Nakajima Takahito,
Katouda Michio,
Kamiya Muneaki,
Nakatsuka Yutaka
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24860
Subject(s) - software package , software , computer science , computational science , quantum , quantum computer , quantum chemistry , simulation software , ab initio , power (physics) , computer engineering , computer architecture , molecule , physics , quantum mechanics , operating system , supramolecular chemistry
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. © 2014 Wiley Periodicals, Inc.