Comparison of density functional approximations and the finite-temperature Hartree-Fock approximation in warm dense lithium

Valentin V. Karasiev, Travis Sjostrom, S. B. Trickey
2012 Physical Review E  
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 exchange functionals. The test system is bcc Li in the temperature-density regime of warm dense matter (WDM). In this exchange-only case, there are significant qualitative differences in results from the three approaches. Those differences may be important for Born-Oppenheimer molecular dynamics studies of WDM with
more » ... d-state approximate density functionals and thermal occupancies. Such calculations require reliable regularized potentials over a demanding range of temperatures and densities. By comparison of pseudopotential and all-electron results at ${\mathrm T} = 0$K for small Li clusters of local bcc symmetry and bond-lengths equivalent to high density bulk Li, we determine the density ranges for which standard projector augmented wave (PAW) and norm-conserving pseudopotentials are reliable. Then we construct and use all-electron PAW data sets with a small cutoff radius which are valid for lithium densities up to at least 80 g/cm$^3$.
doi:10.1103/physreve.86.056704 pmid:23214903 fatcat:q7kilyp74bgo5hvhsdqdnjelai