# Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas

## Abstract

We perform calculations of the 3D finite-temperature homogeneous electron gas in the warm-dense regime $$(r_s ≡ (3/4πn)^{1/3}a^{-1}_0 = 1.0 – 40.0$$ and $$Θ ≡ T/T_F = 0.0625 – 8.0)$$ using restricted path-integral Monte Carlo simulations. Precise energies, pair correlation functions, and structure factors are obtained. For all densities, we find a significant discrepancy between the ground state parametrized local density approximation and our results around $$T_F$$. These results can be used as a benchmark for developing finite-temperature density functionals, as well as input for orbital-free density function theory formulations.

- Authors:

- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Physics
- Microsoft Research, Santa Barbara, CA (United States)
- Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Physics
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

- Publication Date:

- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of Illinois at Urbana-Champaign, IL (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

- Sponsoring Org.:
- USDOE Office of Science (SC)

- OSTI Identifier:
- 1565066

- Alternate Identifier(s):
- OSTI ID: 1104440

- Grant/Contract Number:
- AC52-07NA27344; FG52-09NA29456

- Resource Type:
- Accepted Manuscript

- Journal Name:
- Physical Review Letters

- Additional Journal Information:
- Journal Volume: 110; Journal Issue: 14; Journal ID: ISSN 0031-9007

- Publisher:
- American Physical Society (APS)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Physics

### Citation Formats

```
Brown, Ethan W., Clark, Bryan K., DuBois, Jonathan L., and Ceperley, David M. Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas. United States: N. p., 2013.
Web. doi:10.1103/physrevlett.110.146405.
```

```
Brown, Ethan W., Clark, Bryan K., DuBois, Jonathan L., & Ceperley, David M. Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas. United States. doi:10.1103/physrevlett.110.146405.
```

```
Brown, Ethan W., Clark, Bryan K., DuBois, Jonathan L., and Ceperley, David M. Fri .
"Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas". United States. doi:10.1103/physrevlett.110.146405. https://www.osti.gov/servlets/purl/1565066.
```

```
@article{osti_1565066,
```

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.},

abstractNote = {We perform calculations of the 3D finite-temperature homogeneous electron gas in the warm-dense regime $(r_s ≡ (3/4πn)^{1/3}a^{-1}_0 = 1.0 – 40.0$ and $Θ ≡ T/T_F = 0.0625 – 8.0)$ using restricted path-integral Monte Carlo simulations. Precise energies, pair correlation functions, and structure factors are obtained. For all densities, we find a significant discrepancy between the ground state parametrized local density approximation and our results around $T_F$. These results can be used as a benchmark for developing finite-temperature density functionals, as well as input for orbital-free density function theory formulations.},

doi = {10.1103/physrevlett.110.146405},

journal = {Physical Review Letters},

number = 14,

volume = 110,

place = {United States},

year = {2013},

month = {4}

}

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