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https://github.com/dceresoli/ce-tddft
Real-time TDDFT for Quantum-Espresso
https://github.com/dceresoli/ce-tddft
dft fortran quantum-dynamics quantum-espresso quantum-mechanics tddft
Last synced: 3 months ago
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Real-time TDDFT for Quantum-Espresso
- Host: GitHub
- URL: https://github.com/dceresoli/ce-tddft
- Owner: dceresoli
- Created: 2015-03-16T12:15:50.000Z (over 9 years ago)
- Default Branch: master
- Last Pushed: 2023-06-22T12:35:45.000Z (over 1 year ago)
- Last Synced: 2024-06-29T12:32:40.779Z (5 months ago)
- Topics: dft, fortran, quantum-dynamics, quantum-espresso, quantum-mechanics, tddft
- Language: Fortran
- Homepage:
- Size: 3.71 MB
- Stars: 21
- Watchers: 4
- Forks: 13
- Open Issues: 0
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Metadata Files:
- Readme: README.md
Awesome Lists containing this project
README
# 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](https://github.com/dceresoli/ce-tddft/releases).### 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