Last Update:2021/03/06

Official site


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.