### Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes

Here, we develop and implement a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation of density functional theory. The results for hydrogen and aluminum are in very good agreement with Kohn-Sham (orbital-based) density functional theory and path integral Monte Carlo calculations for microscopic features such as the electron density as well as the equation of state. The present approach does not scale with temperature and hence extends to higher temperatures than is accessible in the Kohn-Sham method and lower temperatures than is accessible by path integral Monte Carlo calculations, while being significantly less computationally expensive than either of those two methods.

- Publication Date:

- Report Number(s):
- LA-UR-14-25802

Journal ID: ISSN 0031-9007; PRLTAO

- Grant/Contract Number:
- AC52-06NA25396

- Type:
- Accepted Manuscript

- Journal Name:
- Physical Review Letters

- Additional Journal Information:
- Journal Volume: 113; Journal Issue: 15; Journal ID: ISSN 0031-9007

- Publisher:
- American Physical Society (APS)

- Research Org:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

- Sponsoring Org:
- USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24); USDOE National Nuclear Security Administration (NNSA)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; 70 PLASMA PHYSICS AND FUSION TECHNOLOGY; density functional theory; warm dense matter; orbital-free

- OSTI Identifier:
- 1246918

- Alternate Identifier(s):
- OSTI ID: 1180143

```
Sjostrom, Travis, and Daligault, Jerome.
```*Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes*. United States: N. p.,
Web. doi:10.1103/PhysRevLett.113.155006.

```
Sjostrom, Travis, & Daligault, Jerome.
```*Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes*. United States. doi:10.1103/PhysRevLett.113.155006.

```
Sjostrom, Travis, and Daligault, Jerome. 2014.
"Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes". United States.
doi:10.1103/PhysRevLett.113.155006. https://www.osti.gov/servlets/purl/1246918.
```

```
@article{osti_1246918,
```

title = {Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes},

author = {Sjostrom, Travis and Daligault, Jerome},

abstractNote = {Here, we develop and implement a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation of density functional theory. The results for hydrogen and aluminum are in very good agreement with Kohn-Sham (orbital-based) density functional theory and path integral Monte Carlo calculations for microscopic features such as the electron density as well as the equation of state. The present approach does not scale with temperature and hence extends to higher temperatures than is accessible in the Kohn-Sham method and lower temperatures than is accessible by path integral Monte Carlo calculations, while being significantly less computationally expensive than either of those two methods.},

doi = {10.1103/PhysRevLett.113.155006},

journal = {Physical Review Letters},

number = 15,

volume = 113,

place = {United States},

year = {2014},

month = {10}

}