/ce-tddft

Real-time TDDFT for Quantum-Espresso

Primary LanguageFortran

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