OpenMX Ver. 3.7 has been tested on the following machines: Sandy Bridge Xeon clusters, Opteron cluster, CRAY-XC30, Fujitsu FX10, and K supercomputer.
Taisuke Ozaki (Institute for Solid State Physics, The University of Tokyo)
Carbon-based materials, metals, interface structures, transition metal oxides, fluids, etc.
|Physical quantities that can be computed||
Total energy, force, electron density, spin density, band structure, electric polarization, electric conductivity, reaction energy barriers, etc.
Density functional theory, localized basis function, pseudopotential method, Order-N method, nonequilibrium Green’s function, effective screening medium method, noncollinear density functional method, spin orbit coupling, NEB method, and localized Wannier function
Parallel computing by MPI and OpenMP is supported.
The application’s greatest appeal