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Creators/Authors contains: "Trickey, Samuel_B"

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  1. ; ; (, Electronic Structure)
    Abstract By summarizing the constraint-based development of orbital-free free-energy density functional approximations, we provide a perspective on progress over the last 15 years, the limitations of existing functionals, and the challenges awaiting resolution. We outline the chronology of the development of non-interacting and exchange-correlation free-energy orbital-free functionals and summarize the theoretical basis of existing local density approximation (LDA), second-order approximation, generalized gradient approximation (GGA), and meta-GGAs. We discuss limitations and challenges such as problems with thermodynamic derivatives, free-energy nonadditivity and the closely related issue of all-electron versus valence-only local pseudo-potential performance. 
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