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A common paradigm used in the construction of equations of state is todecompose the thermodynamics into a superposition of three terms: astatic-lattice cold curve, a contribution from the thermal motion of thenuclei, and a contribution from the thermal excitation of the electrons. Whilestatistical mechanical models for crystals provide tractable framework for thenuclear contribution in the solid phase, much less is understood about thenuclear contribution above the melt temperature ($C_v^{(\text{nuc})}\approx3R$) and how it should transition to the high-temperature limit($C_v^{(\text{nuc})} \sim \frac{3}{2}R$). In this work, we describe analgorithm for extracting both the thermal nuclear and thermal electroniccontributions from quantum molecular dynamics (QMD). We then use the VASP QMDpackage to probe thermal nuclear behavior of liquid aluminum at normal densityto compare the results to semi-empirical models -- the Johnson generic model,the Chisolm high-temperature liquid model, and the CRIS model.

Sesame-Style Decomposition of KS-DFT Molecular Dynamics for Direct Interrogation of Nuclear Models