Path Integral Simulations of Heavy, Warm Dense Matter
ORAL
Abstract
We develop an all-electron path integral Monte Carlo (PIMC) method for warm dense matter composed of elements with core electrons. For several second- and third-row elements, PIMC pressures, internal energies, and pair-correlation functions compare well with density functional theory molecular dynamics (DFT-MD) at low temperatures and enable the construction of coherent equations of state over a wide range of temperatures and densities. Details of the method and results will be discussed.
*Funding provided by the NSF (DMS-1025370). Computational resources provided by the National Center for Atmospheric Research and Lawrence Berkeley National Laboratory.
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