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

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

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