Information

Official site

https://azuma.nims.go.jp/

License

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