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April 8, 2009Physical Review B104 citationsOpen Access

Path integral Monte Carlo and density functional molecular dynamics simulations of hot, dense helium

BMBurkhard Militzer

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Abstract

Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0. 387--5. 35 g cm^-3 and 500 K--1. 2810^8 K. One coherent equation of state is derived by combining DFT-MD data at lower temperatures with PIMC results at higher temperatures. Good agreement between both techniques is found in an intermediate-temperature range. For the highest temperatures, the PIMC results converge to the Debye-H\"uckel limiting law. In order to derive the entropy, a thermodynamically consistent free-energy fit is used that reproduces the internal energies and pressure derived from the first-principles simulations. The equation of state is presented in the form of a table as well as a fit and is compared with different free-energy models. Pair-correlation functions and the electronic density of states are discussed. Shock Hugoniot curves are compared with recent laser shock-wave experiments.

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Burkhard Militzer (2009) studied this question.

synapsesocial.com/papers/6a9158f66587792532463d33https://doi.org/10.1103/physrevb.79.155105
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