Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
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.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Fusion Energy Sciences (FES); USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- AC52-06NA25396
- OSTI ID:
- 1246918
- Alternate ID(s):
- OSTI ID: 1180143
- Report Number(s):
- LA-UR-14-25802; PRLTAO
- Journal Information:
- Physical Review Letters, Vol. 113, Issue 15; ISSN 0031-9007
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
Similar Records
Quantum Mechanical Simulations of Complex Nanostructures for Photovoltaic Applications
Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities