- February 13, 2017GCEED-1.0.0 released.
- 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
- X86-64/Linux with Intel compilers which support the OpenMP collapse clause and OpenMPI
- K Computer, Fujitsu FX10 and FX100
Japanese manual: http://sourceforge.net/projects/gceed/files/
A pdf file about theoretical formulae is also included in this site.
Sample input and output files are included in the gceed/example/ directory.
Apache License 2.0
Katsuyuki Nobusada1, Masashi Noda1, Kazuya Ishimura1, Kenji Iida1, Maiku Yamaguchi2
1Institute for Molecular Science, 2The University of Tokyo