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Density Functional Theory (DFT) based Equation of State (EOS) construction is a prominent part of Sandia’s capabilities to support engineering sciences. This capability is based on augmenting experimental data with information gained from computational investigations, especially in those parts of the phase space where experimental data is hard, dangerous, or expensive to obtain. A key part of the success of the Sandia approach is the fundamental science work supporting the computational capability. Not only does this work enhance the capability to perform highly accurate calculations but it also provides crucial insight into the limitations of the computational tools, providing high confidence in the results even where results cannot be, or have not yet been, validated by experimental data. This report concerns the key ingredient of projector augmented-wave potentials for use in pseudo-potential computational codes. While the insights are general for all materials and codes, I specifically address calculations of highly compressed, high temperature, lithium using the Vienna Ab-initio Simulation Package.

A lithium projector augmented wave potential suitable for use in VASP at high compression and temperature.