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Comparison of density functional approximations and the finite-temperature Hartree-Fock approximation in warm dense lithium
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
doi:10.1103/physreve.86.056704
pmid:23214903
fatcat:q7kilyp74bgo5hvhsdqdnjelai