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DTSTAMP:20191206T142457Z
LOCATION:Panorama 1
DTSTART;TZID=Europe/Stockholm:20180627T134500
DTEND;TZID=Europe/Stockholm:20180627T141500
UID:isc_hpc_ISC High Performance 2018_sess173_inv_sp191@linklings.com
SUMMARY:Quantum Chemistry on the K Computer
DESCRIPTION:Focus Session\n\nQuantum Chemistry on the K Computer\n\nNakaji
 ma\n\nQuantum chemistry software comprises immensely useful tools in mater
 ial and biological science research. Widely diverse programs have been dev
 eloped in Western countries as Asian countries including Japan have lagged
 . In fact, only a few programs have been developed in Japan. The mission o
 f 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 co
 mputer project, no quantum chemistry software was available for general pu
 rpose and massively parallel computation on the K computer because not eve
 ry program was designed for use on it. Therefore, we have chosen to develo
 p a new comprehensive ab initio quantum chemistry software: NTChem [1, 2].
  It is completely new software that implements not only standard quantum c
 hemistry approaches, but also original and improved theoretical methods th
 at 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 publi
 c. We intend to continue adopting users’ requests with the aim of making t
 he program more convenient and user-friendly for researchers in various fi
 elds. We earnestly hope that NTChem will be an important tool leading the 
 way toward a new frontier of computational molecular science. In this pres
 entation, I will present an overview of NTChem software and its applicatio
 ns.\n(1) NTChem. http://www.r-ccs.riken.jp/software_center/software/ntchem
 /overview/\n(2) T. Nakajima, M. Katouda, M. Kamiya, Y. Nakatsuka, Int. J. 
 Quantum Chem. 115, 349–359 (2015).\n\nPasses: Conference Pass, Molecular R
 esearch, Parallel Applications, Scientific Software Development\n\nTag: Co
 nference Pass, Molecular Research, Parallel Applications, Scientific Softw
 are Development
URL:https://2018.isc-program.com/presentation/?id=inv_sp191&sess=sess173
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