Last Update:2021/03/05

Official site


original license
AvailabilityThis has been installed on the K computer.
Core DevelopersPHASE System Consortium
Target substance/modelatom, molecule, crystal, amorphous, liquid, gas, metal, semiconductor, insulator, surface, interface, vacancy, defect, dislocation
Physical quantities that can be computedstructure, gorund state energy, free energy, optical spectra, dielectric polarization, magnetic structures, STM, EELS, reaction energy, reaction path
Methodologydensity functional theory, pseudo potentials, planewave basis, first-principles molecular dynamics, phonon dispersion calculation, time-dependent density functional theory, excited states analysis and time evolution
Related keywords
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  • CIAO: A program for generating pseudo-potentials (link)
  • ASCOT: A program for generating pseudo-potentials (link