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physics.chem-ph2013★ 244 cited
Local Spin-density Approximation Exchange-correlation Free-energy Functional
Valentin V. Karasiev, Travis Sjostrom, James Dufty +1
An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived v…
cond-mat.mtrl-sci2013★ 128 cited
Non-empirical Generalized Gradient Approximation Free Energy Functional for Orbital-free Simulations
Valentin V. Karasiev, Debajit Chakraborty, Olga A. Shukruto +1
We report the first wholly non-empirical generalized gradient approximation, non-interacting free energy functional for orbital-free density functional theory and use that new func…