Quantum Chemistry on the K Computer
Scientific Software Development
TimeWednesday, June 27th1:45pm - 2:15pm
DescriptionQuantum chemistry software comprises immensely useful tools in material and biological science research. Widely diverse programs have been developed in Western countries as Asian countries including Japan have lagged. In fact, only a few programs have been developed in Japan. The mission of our research team is to provide K computer users with a high-performance software for quantum molecular simulation. In the early stage of the K computer project, no quantum chemistry software was available for general purpose and massively parallel computation on the K computer because not every program was designed for use on it. Therefore, we have chosen to develop a new comprehensive ab initio quantum chemistry software: NTChem [1, 2]. It is completely new software that implements not only standard quantum chemistry approaches, but also original and improved theoretical methods that we have developed in our research work. Currently, NTChem is available on several supercomputer and PC cluster systems as well as the K computer. In the near future, we hope to make NTChem available to the general public. We intend to continue adopting users’ requests with the aim of making the program more convenient and user-friendly for researchers in various fields. We earnestly hope that NTChem will be an important tool leading the way toward a new frontier of computational molecular science. In this presentation, I will present an overview of NTChem software and its applications.
(1) NTChem. http://www.r-ccs.riken.jp/software_center/software/ntchem/overview/
(2) T. Nakajima, M. Katouda, M. Kamiya, Y. Nakatsuka, Int. J. Quantum Chem. 115, 349–359 (2015).