3DHEG

Energies, pair correlation functions, and structure factors for the 3-dimensional homogeneous electron gas (3DHEG)

Use

Directory structure

The directory structure is as follows:

• polarization
  • r_{s}
    • T/T_{F}
      • exact (for specific points)

Retrieving data

To access the data, I have provided a simple python script (GetData.py) which grabs data from the files and outputs it to the screen.

Inputs

Its arguments are:

python GetData.py polarization r_{s} T/T_{F} Observable (spin channel) (exact)

Possible polarizations: 0, 1

Possible r_{s}: 1.0, 2.0, 4.0, 6.0, 8.0, 10.0, 40.0

Possible T/T_{F}: 0.0625, 0.125, 0.25, 0.5, 1.0, 2.0, 4.0, 8.0

Possible observables (note all energies given in Rydbergs):

• e (Total energy)
• k (Kinetic energy)
• v (Bare coulomb energy)
• u ("Potential" energy, dU/d\Beta)
• ec (Correlation energy)
• pc (Pair correlation function)
• sf (Structure factor)
• sgn (Average value of the sign, only for exact = 1)

Possible spin channels: 0 (total, default), 1 (up-up or down-down), 2 (up-down)

The optional exact flag (1 - true, 0 - false (default)) will output signful calculations where possible.

Outputs

All data is given in the following format:

x f(x) err(f(x))

Citation

If you find this data useful in your research, please cite the original reference:

E. W. Brown, B. K. Clark, J. L. DuBois, and D. M. Ceperley
Path Integral Monte Carlo simulation of the warm-dense homogeneous electron gas
Phys. Rev. Lett. 110, 146405 (2013)

Also please cite this repository:

Bibtex:

@article{PhysRevLett.110.146405,
  title = {Path-Integral Monte~Carlo Simulation of the Warm Dense Homogeneous Electron Gas},
  author = {Brown, Ethan W. and Clark, Bryan K. and DuBois, Jonathan L. and Ceperley, David M.},
  journal = {Phys. Rev. Lett.},
  volume = {110},
  issue = {14},
  pages = {146405},
  numpages = {5},
  year = {2013},
  month = {Apr},
  doi = {10.1103/PhysRevLett.110.146405},
  url = {http://link.aps.org/doi/10.1103/PhysRevLett.110.146405},
  eprint = {1211.6130},
  publisher = {American Physical Society}
}