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RSDFT

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RSDFT is an ab-initio program with the real-space difference method and a pseudo-potential method. Using density functional theory (DFT), this calculates electronic states in a vast range of physical systems: crystals, interfaces, molecules, etc. RSDFT is suitable for highly parallel computing because it does not need the fast Fourier transformation. By using the K-computer, this program can calculate the electronic states of around 100,000 atoms. The Gordon Bell Prize for Peak-Performance was awarded to RSDFT in 2011.

Information
Last Update:2021/03/06

Official site

https://github.com/j-iwata/RSDFT

License

Apache License V2.0
Availability Language: Fortran Operating environment: PACS-CS, Tsukuba University T2K, SGI Altix, K (Linux)
Core Developers Atsushi Oshiyama (Graduate School of Engineering, The University of Tokyo)
Target substance/model Metals, semiconductors, surface/interface, defects, and nanostructures
Physical quantities that can be computed Electron density, total energy, wave function, and band structure
Methodology Real-space finite-difference pseudopotential method; conjugate gradient method
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