Predictive Modeling of Electrons and Ions in Warm Dense Matter

Dr. Rudolph J. Magyar

Center for Computing Research, Sandia National Laboratory, Albuquerque (NM)

Warm dense matter (WDM) is the state of matter intermediate between condensed matter and plasma that occurs at several MegaPascals of pressure and 1000s of Kelvin in temperature. Its properties are important for material models used in planetary science and inertial confinement fusion. Computing the properties of WDM is difficult because Fermi degeneracy and quantum orbital effects are important under these intense pressures, and experiments are often challenging and expensive. Density functional theory is a remarkably predictive tool in this regime providing information that has been used to improve many equation of state tables and other models. However, the full promise of density functional theory is not fully realized as additional response properties can also be computed using time-dependent density functional theory (TDDFT).

We describe several applications of DFT to warm dense matter and explain on-going work to develop a robust TDDFT for warm dense matter. In particular, we discuss the need to address electron-ion energy transfer within a DFT-based formalism.

Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy’s National Security Administration under contract DE-AC04-94AL85000.