Information
Last Update:2021/03/06
Official site
License
Can be downloaded by attending the Computational Material Design Workshop (CMDWS)
Availability | Tested with SGI Altix, NEC SX9, Fujitsu FX10, T2K-Tsukuba, K, and Xeon with Intel compiler |
---|---|
Core Developers | Tomoya Ono (Graduate School of Engineering, Osaka University), Marcus Heide (Graduate School of Engineering, Osaka University), Shigeru Tsukamoto (Forschungszentrum Jülich), Yoshiyuki Egami (Graduate School of Engineering, Hokkaido University) |
Target substance/model | Molecules, clusters, semiconductor surfaces, and interfaces |
Physical quantities that can be computed | Electron state, transport characteristics, and conductivity characteristics |
Methodology | Real space finite-difference method; overbridging boundary-matching method |
Related keywords | |
Document | Kikuji Hirose, Tomoya Ono, Yoshitaka Fujimoto, and Shigeru Tsukamoto, First-Principles Calculations in Real-Space Formalism ---Electronic Configurations and Transport Properties of Nanostructures---, (Imperial College Press, London, 2005) |
Other | RSPACE performs first-principles calculations based on the density functional theory using the real-space finite-difference method suited for massively parallel computers. The software uses PAW for pseudopotentials, a method that is the best in terms of both computational cost and precision, enabling high-precision computation of models containing transition metals as well. The electron state can be calculated, in addition to the electric conductivity characteristics of nanostructures using the semi-infinite boundary condition. Furthermore, calculations taking into consideration effects such as spin orbital interaction and noncollinear magnetism are also supported. |