Last Update:2021/03/05

Official site


original license
Availability This has been installed on the K computer.
Core Developers PHASE System Consortium
Target substance/model 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
Methodology 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
Related keywords
Other 関連アプリ:
  • UVSOR: A program for analysis of dielectric response (link)
  • CIAO: A program for generating pseudo-potentials (link)
  • ASCOT: A program for generating pseudo-potentials (link