This has been installed on the K computer.
PHASE System Consortium
atom, molecule, crystal, amorphous, liquid, gas, metal, semiconductor, insulator, surface, interface, vacancy, defect, dislocation
|Physical quantities that can be computed||
structure, gorund state energy, free energy, optical spectra, dielectric polarization, magnetic structures, STM, EELS, reaction energy, reaction path
density functional theory, pseudo potentials, planewave basis, first-principles molecular dynamics, phonon dispersion calculation, time-dependent density functional theory, excited states analysis and time evolution