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https://github.com/cc-ats/qed-tddft
Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis
https://github.com/cc-ats/qed-tddft
Last synced: 3 months ago
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Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis
- Host: GitHub
- URL: https://github.com/cc-ats/qed-tddft
- Owner: cc-ats
- Created: 2022-01-30T06:44:48.000Z (almost 3 years ago)
- Default Branch: main
- Last Pushed: 2023-09-15T15:24:23.000Z (about 1 year ago)
- Last Synced: 2024-06-29T12:32:40.852Z (5 months ago)
- Language: Python
- Homepage:
- Size: 147 KB
- Stars: 12
- Watchers: 1
- Forks: 4
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis
## Installation
The PySCF program package can be installed with
```
pip install pyscf
```
To use QED-TDDFT
```
export QED_TDDFT_DIR_NAME=qed-tddft
git clone [email protected]:cc-ats/qed-tddft.git $QED_TDDFT_DIR_NAME
cd $QED_TDDFT_DIR_NAME
export PYTHONPATH=$(pwd):$PYTHONPATH
cd examples
python 01-qed-tddft.py
```
## Example
```
import numpy
from pyscf import gto, scf, tdscf
import qed
mol = gto.Mole()
mol.verbose = 3
mol.atom = '''
H -0.9450370725 -0.0000000000 1.1283908757
C -0.0000000000 0.0000000000 0.5267587663
H 0.9450370725 0.0000000000 1.1283908757
O 0.0000000000 -0.0000000000 -0.6771667936
'''
mol.basis = 'cc-pVDZ'
mol.build()
mf = scf.RKS(mol)
mf.xc = "b3lyp"
mf.kernel()
cavity_freq = numpy.asarray([0.200])
cavity_mode = numpy.asarray([[0.001, 0.0, 0.0]])
# TDDFT-PF
cav_model = qed.PF(mf, cavity_mode=cavity_mode, cavity_freq=cavity_freq)
td = qed.TDDFT(mf, cav_obj=cav_model)
td.nroots = 5
td.kernel()
```
## References
[Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis](https://aip.scitation.org/doi/full/10.1063/5.0057542),
Junjie Yang, Qi Ou, Zheng Pei, Hua Wang, Binbin Weng, Zhigang Shuai, Kieran Mullen, and Yihan Shao, *J. Chem. Phys.*. **155**, 064107 (2021). doi:[10.1063/5.0057542](https://aip.scitation.org/doi/full/10.1063/5.0057542)
[Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient](https://aip.scitation.org/doi/full/10.1063/5.0082386),
Junjie Yang, Zheng Pei, Erick Calderon Leon, Carly Wickizer, Binbin Weng, Yuezhi Mao, Qi Ou, and Yihan Shao, *J. Chem. Phys.*. **156**, 124104 (2022). doi:[10.1063/5.0082386](https://aip.scitation.org/doi/full/10.1063/5.0082386)
The following paper should also be cited in publications utilizing the PySCF program package:
[PySCF: the Python‐based simulations of chemistry framework](https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1340),
Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu,
J. McClain, E. R. Sayfutyarova, S. Sharma, S. Wouters, G. K.-L. Chan (2018),
*WIREs Comput. Mol. Sci.*, **8**: e1340. doi:[10.1002/wcms.1340](https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1340)
[Recent developments in the PySCF program package](https://aip.scitation.org/doi/10.1063/5.0006074),
Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu. Sokolov, and Garnet Kin-Lic Chan,
*J. Chem. Phys.*, **153**, 024109 (2020). doi:[10.1063/5.0006074](https://aip.scitation.org/doi/10.1063/5.0006074)