Exact conditions in finite-temperature density-functional theory

Phys Rev Lett. 2011 Oct 14;107(16):163001. doi: 10.1103/PhysRevLett.107.163001. Epub 2011 Oct 12.

Abstract

Density-functional theory (DFT) for electrons at finite temperature is increasingly important in condensed matter and chemistry. The exact conditions that have proven crucial in constraining and constructing accurate approximations for ground-state DFT are generalized to finite temperature, including the adiabatic connection formula. We discuss consequences for functional construction.