This is a real time TDDFT code for Quantum-Espresso.
- Feb 20, 2019: (experimental) electron wavepacket
- Feb 18, 2019: save time dependent charge density
- Feb 17, 2019: Ehrenfest dynamics implemented
- Nov 26, 2018: ce-tddft is now compatible with QE-6.3
- Jul 17, 2017: ce-tddft is now compatible with QE-6.1
- Optical absorption spectrum of molecules
- Ehrenfest dynamics, norm-conserving only
D. Ceresoli, X. Qian, A. Genova, A. Krisihtal, M. Pavanello
not available yet!
- Configure and compile QE as usual, then:
git clone https://github.com/dceresoli/ce-tddft.git
cd ce-tddft
./configure --with-qe-source="QE folder containing make.inc"
make
Official source releases are found here.
- Ehrenfest dynamics with USPP and PAW pseudos
- arbitrary pulses
- improve performance of NL-terms in circular dichroism
- restart/checkpointing
- in-memory evolution for molecules
- projection over AO's
- integrators: taylor-n, cranck-nichoson-2
- spin-orbit
- periodic crystals