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Atom-in-jellium predictions of the shear modulus at high pressure
Damian C. Swift, Thomas Lockard, Sebastien Hamel +3
Atom-in-jellium calculations of the Einstein frequency in condensed matter and of the equation of state were used to predict the variation of shear modulus from zero pressure to ~$…
Equations of state for ruthenium and rhodium
Damian C. Swift, Thomas Lockard, Olivier Heuze +8
Ru and Rh are interesting cases for comparing equations of state (EOS), because most general purpose EOS are semi-empirical, relying heavily on shock data, and none has been report…
High pressure melt locus of iron from atom-in-jellium calculations
Damian C. Swift, Thomas Lockard, Raymond F. Smith +2
Although usually considered as a technique for predicting electron states in dense plasmas, atom-in-jellium calculations can be used to predict the mean displacement of the ion fro…
Atom-in-jellium equations of state for cryogenic liquids
Thomas Lockard, Marius Millot, Burkhard Militzer +4
Equations of state (EOS) calculated from a computationally efficient atom-in-jellium treatment of the electronic structure have recently been shown to be consistent with more rigor…
High temperature ion-thermal behavior from average-atom calculations
Damian C. Swift, Mandy Bethkenhagen, Alfredo A. Correa +5
Atom-in-jellium calculations of the Einstein frequency were used to calculate the mean displacement of an ion over a wide range of compression and temperature. Expressed as a fract…
Atom-in-jellium equations of state in the high energy density regime
Damian C. Swift, Thomas Lockard, Richard G. Kraus +5
Recent path-integral Monte Carlo and quantum molecular dynamics simulations have shown that computationally efficient average-atom models can predict thermodynamic states in warm d…