GCEED

Last update: 13 February 2017

Grid-based Coupled Electron and Electromagnetic field Dynamics (GCEED) is an open-source software package for massively parallel first-principles calculations of electron dynamics in real time and real space. The program codes are written in the Fortran 90/95 language with MPI and OpenMP. Time dependent density functional theory (TD-DFT) calculations can be performed on 100,000 CPU cores of K Computer with high parallel efficiency.

Capabilities

  • Closed- and open-shell Kohn-Sham energies and orbitals
  • Density of states (DOS), partial density of states (PDOS) and electron localization function (ELF)
  • Real-time TD-DFT calculations
    Oscillator strengths (Absorption spectra)
    Electron dynamics induced by a laser field

Platforms

  • X86-64/Linux with Intel compilers which support the OpenMP collapse clause and OpenMPI
  • K Computer, Fujitsu FX10 and FX100

Documentation

Sample files

Sample input and output files are included in the gceed/example/ directory.

License

Apache License 2.0

Authors

Katsuyuki Nobusada1, Masashi Noda1, Kazuya Ishimura1, Kenji Iida1, Maiku Yamaguchi2
1Institute for Molecular Science, 2The University of Tokyo