262 citations · 1.5k across the 16 of their papers we have counts for
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Orbital-free extension to Kohn-Sham density functional theory equation of state calculations: application to silicon dioxide
Travis Sjostrom, Scott Crockett
The liquid regime equation of state of silicon dioxide SiO is calculated via quantum molecular dynamics in the density range 5 to 15 g/cc and with temperatures from 0.5 to 100…
Finite-temperature orbital-free DFT molecular dynamics: coupling Profess and Quantum Espresso
Valentin V. Karasiev, Travis Sjostrom, S. B. Trickey
Implementation of orbital-free free-energy functionals in the Profess code and the coupling of Profess with the Quantum Espresso code are described. The combination enables orbital…
Comparison of Density Functional Approximations and the Finite-temperature Hartree-Fock Approximation in Warm Dense Lithium
Valentin V. Karasiev, Travis Sjostrom, S. B. Trickey
We compare the behavior of the finite-temperature Hartree-Fock model with that of thermal density functional theory using both ground-state and temperature-dependent approximate ex…
Temperature-Dependent Behavior of Confined Many-electron Systems in the Hartree-Fock Approximation
Travis Sjostrom, Frank E. Harris, S. B. Trickey
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior o…