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cond-mat.mtrl-sci2020
Multiphase tin equation of state using density functional theory
Daniel A. Rehn, Carl W. Greeff, Leonid Burakovsky +2
We perform density functional theory (DFT) calculations of five solid phases and the liquid phase of tin. The calculations include cold curves of the five solid phases, phonon calc…
physics.comp-ph2020
Free Energy Perturbation Theory at Low Temperature
C. W. Greeff
The perturbative expansion introduced by Zwanzig [R. W. Zwanzig, J. Chem. Phys. {\bf 22}, 1420 (1954)] expresses the difference in Helmholtz free energy between a system of interes…