Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes

Abstract

We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation of density functional theory (DFT). The results for hydrogen and aluminum are in very good agreement with Kohn-Sham (orbital-based) DFT and path integral Monte Carlo (PIMC) for microscopic features such as the electron density as well as equation of state. The present approach does not scale with temperature and hence extends to higher temperatures than is accessible in Kohn-Sham method and lower temperatures than is accessible by PIMC, while being significantly less computationally expensive than either of those two methods

arXiv comment7 pages

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• Stochastic Density Functional Theory at Finite Temperatures
• First-Principles Equation of State Calculations of Warm Dense Nitrogen
• Orbital-Free DFT Correctly Models Quantum Dots When Asymptotics, Nonlocality and Nonhomogeneity Are Accounted For
• Frontiers, challenges, and solutions in modeling of swift heavy ion effects in materials
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• Requirements for very high temperature Kohn-Sham density functional simulations and how to bypass them
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• Orbital-free extension to Kohn-Sham density functional theory equation of state calculations: application to silicon dioxide
• Imposing Correct Jellium Response Is Key to Predict the Density Response by Orbital-Free DFT
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• Nonlocal Orbital-Free Kinetic Energy Functional from the Jellium-with-Gap Model for Finite Systems