Last Update:2021/03/05

Official site


MIT licence
Availability K supercomputer, NIMS Sim.1, SGI Altix ICE8200EX, Xeon Nehalem-EP 2.80 GHz, 1024 CPU, Fortran90, SGIMPT, HeCTOR (UK), Cray-XT4, AMD 2.3GHz Opteron-quad, and Fortran 90.
Core Developers Tsuyoshi Miyazaki (National Institute for Materials Science), Michirou Arita (Tokyo University of Science), Sergiu Arapan (National Institute for Materials Science), Takao Otsuka (RIKEN), Ayako Nakata (National Institute for Materials Science), David R. Bowler (University College London), L. Tong (University College London) , C. O'Rourke (University College London) , L. Truflandier (University of Bordeaux), U. Terranova (University College London)
Target substance/model Nanostructured materials (semiconductor and oxide surfaces), biological materials, interfaces, and catalysts
Physical quantities that can be computed Optimal structure, first-principles molecular dynamics, total energy (LDA, GGA, vdW-DF, DFT-D, exact Exchange), barrier in reaction, electron density, and spin density
Methodology Order-N first-principles calculation using density matrix optimization
Related keywords
Other The application’s greatest appeal: The application can predict functions and structures of substances comprising up to around a million atoms, including next generation semiconductor devices and DNA.