Qupled

Qupled is a Python package designed for calculating the properties of quantum plasmas using the dielectric formalism. By combining a straightforward Python interface with the speed of C++, it allows for efficient and accurate computations of quantum plasma properties.

Status

Dependencies

Before trying to build, test or run the code one should make sure that these dependencies are satisfied.

Building & running

Qupled can be compiled with cmake, tested with pytest and installed with the following procedure

git clone https://github.com/fedluc/qupled.git
cd qupled
mkdir build
cd build
cmake -DCMAKE_BUILD_TYPE=Release ..
cmake --build .
pytest tests
cmake --install .

After installation Qupled can be used as a regular Python package

import qupled.classic as qpc
import qupled.quantum as qpq
# Solve the stls dielectric scheme for coupling = 10 and degeneracy 1.0
qpc.Stls(10.0, 1.0).compute()
# Solve the qstls dielectric scheme for coupling = 5 and degeneracy 2.0
qpq.Qstls(5.0, 2.0).compute()

Documentation

More detailed information on the package together with a list of examples is available in the documentation

Publications

Qupled has been used in the following publications:

@article{tolias2021integral,
  title={Integral equation theory based dielectric scheme for strongly coupled electron liquids},
  author={Tolias, Panagiotis and Lucco Castello, F and Dornheim, Tobias},
  journal={The Journal of Chemical Physics},
  volume={155},
  number={13},
  year={2021},
  publisher={AIP Publishing}
}

@article{tolias2023quantum,
  title={Quantum version of the integral equation theory-based dielectric scheme for strongly coupled electron liquids},
  author={Tolias, Panagiotis and Lucco Castello, Federico and Dornheim, Tobias},
  journal={The Journal of Chemical Physics},
  volume={158},
  number={14},
  year={2023},
  publisher={AIP Publishing}
}

@article{PhysRevB.109.125134,
  title = {Revisiting the Vashishta-Singwi dielectric scheme for the warm dense uniform electron fluid},
  author = {Tolias, Panagiotis and Lucco Castello, Federico and Kalkavouras, Fotios and Dornheim, Tobias},
  journal = {Phys. Rev. B},
  volume = {109},
  issue = {12},
  pages = {125134},
  numpages = {22},
  year = {2024},
  month = {Mar},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.109.125134},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.109.125134}
}