Targeting the Development of a Virtual Microscope

Autor:	Jiro Shimada, Hiroshi Nakada, Hajime Ishii, Satoshi Sekiguchi, Toshikazu Takada, Tadashi Murase, Shun’ichi Sukemura, Hideaki Koike, Kiyoshi Matsubara, Tosiro Osaka, Yukio Hirahara, Toshihiro Sakuma, Yasuharu Okamoto, Akifumi Kato
Rok vydání:	1999
Předmět:	Chemistry General Engineering Ab initio Virtual microscope Electron computer.software_genre Computational science Computer graphics Molecular dynamics Virtual image Virtual machine Microscopy Physical chemistry computer
Zdroj:	Materials Transactions, JIM. 40:1219-1223
ISSN:	2432-471X 0916-1821
Popis:	As one of the goals of molecular simulation packages, an on-line simulation system named a virtual microscope is developed, in which chemical reactions are reproduced numerically on supercomputers based on quantum mechanics and Newtonian physics, and then motions of the nuclei and electrons are displayed on the computer graphics. To achieve the virtual microscope, the ab initio molecular orbital (MO) theory is unified with molecular dynamics, since the proper forces acting on the nuclei are obtained by the energy gradient method in the ab initio MO scheme. In the virtual microscope, the viewing position is interactively changed during the simulation so as to chase the key atoms in that reaction. The functionality of the virtual microscope is given in this article along with the system organizations and sustainable performance of the numerical portions.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::64445790bb882789542c3e33c533bc8f https://doi.org/10.2320/matertrans1989.40.1219 Zobrazit plný text záznamu