CE-TDDFT

This is a real time TDDFT code for Quantum-Espresso.

News

• 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

Features

• Optical absorption spectrum of molecules
• Ehrenfest dynamics, norm-conserving only

Authors and contributors

D. Ceresoli, X. Qian, A. Genova, A. Krisihtal, M. Pavanello

Build instructions:

From Quantum-Espresso distribution

not available yet!

Stand-alone

1. Configure and compile QE as usual, then:
2. git clone https://github.com/dceresoli/ce-tddft.git
3. cd ce-tddft
4. ./configure --with-qe-source="QE folder containing make.inc"
5. make

Source releases

Official source releases are found here.

TODO

• 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