Earth and Planetary Science
EPS Near-Surface Geochemistry and Geobiology

Berkeley Planetary Scientists Demonstrate the Accuracy and Efficiency of Path Integral Monte Carlo Simulations

Friday, February 24, 2017

Shuai Zhang, Kevin Driver, François Soubiran and Burkhard Militzer are co-authors of “Path integral Monte Carlo simulations of warm dense sodium.” The article came out in Volume 21, December 2016 of the journal High Energy Density Physics.

High energy density physics and astrophysics require reliable methods for determining the equation of state of warm dense matter. At high temperatures (above 106 K or 100 eV), path integral Monte Carlo (PIMC) as a first-principles method is a useful option because of its accuracy and efficiency. Previous developments in PIMC implemented free-particle nodes to study plasmas comprised of heavy (Z ≤ 10) elements and constructed equations of state in tandem with those from molecular dynamics (MD) simulations based on density functional theory (DFT), whose applicability is limited to low temperatures (up to 106 K). Recent PIMC method developments employed a localized, Hartree-Fock nodal surface, allowing for a better description of bound states in warm dense silicon. In this work, the authors use the localized nodal scheme to study warm dense sodium at 2-fold ambient density. They demonstrate that PIMC and DFT-MD produce a coherent equation of state and discuss the electronic structure of the plasma.

Shuai Zhang is a doctoral candidate in the Berkeley Earth and Planetary Science Department. Kevin Driver is an assistant project scientist and François Soubrian is a postdoctoral researcher in the EPS Department. Burkhard Militzer is associate professor jointly appointed in the EPS and Astronomy Departments.

For the full-length article please click here.