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: about 1 month ago
JSON representation

Real-time TDDFT for Quantum-Espresso

• Host: GitHub
• URL: https://github.com/dceresoli/ce-tddft
• Owner: dceresoli
• Created: 2015-03-16T12:15:50.000Z (almost 10 years ago)
• Default Branch: master
• Last Pushed: 2023-06-22T12:35:45.000Z (over 1 year ago)
• Last Synced: 2024-08-05T11:12:46.569Z (5 months ago)
• Topics: dft, fortran, quantum-dynamics, quantum-espresso, quantum-mechanics, tddft
• Language: Fortran
• Homepage:
• Size: 3.71 MB
• Stars: 22
• Watchers: 4
• Forks: 13
• Open Issues: 0
• 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