Time-Dependent Mixed Deterministic-Stochastic Kohn Sham Density Functional Theory for Matter in Extreme Conditions
ORAL
Abstract
The cubic scaling of computational costs with system size and temperature is a critical limitation for ab-initio simulations, based on Mermin density functional theory (DFT), of matter in extreme conditions. Additional real-time time-dependent DFT simulations scale linearly with the number of orbitals required to calculate the density. Our mixed-stochastic-deterministic Kohn Sham DFT algorithms can alleviate the burdon of these scaling laws. We apply this approach to the simulation of warm dense carbon system (up to 10 eV) for both electrical conductivity and electronic stopping power. We will compare calculated electronic stopping power to recent experimental measurements.
*This work was supported by the U.S. Department of Energy through the Los Alamos National Laboratory. Los Alamos National Laboratory is operated by Triad National Security, LLC, for the National Nuclear Security Administration of U.S. Department of Energy (Contract No. 89233218CNA000001). Research presented in this talk was supported by the Laboratory Directed Research and Development program of Los Alamos National Laboratory under project number 20210233ER. This research used resources provided by the Los Alamos National Laboratory Institutional Computing Program, which is supported by the U.S. Department of Energy National Nuclear Security Administration under Contract No. 89233218CNA000001.
–
Presenters
-
Alexander J White
- Los Alamos Natl Lab