135 citations · 180 across the 6 of their papers we have counts for
5 papers · 1 filter
Real-space formulation of the stress tensor for density functional theory: application to high temperature calculations
Abhiraj Sharma, Sebastien Hamel, Mandy Bethkenhagen +2
We present an accurate and efficient real-space formulation of the Hellmann-Feynman stress tensor for Kohn-Sham density functional theory (DFT). While applicable a…
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…
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…