Information

Official site

http://www.order-n.org/

License

Limited release for collaborative research partners. There is a plan to release the application under GNU license soon.

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
Document
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.