The primary requirement for using an orbital-based code at finite-T is to have fractional occupations of eigenstates implemented with a Fermi-Dirac distribution. Many codes have this implemented, as it long has been known that use of a smearing function aids in scf convergence for metallic systems. However, such implementations may not have been tested in the WDM temperature-density domain.
Fermi Dirac Distribution Function Pdf Download
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