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Exact conditions on the temperature dependence of density functionals
Kieron Burke, Justin C. Smith, Paul E. Grabowski +1
Universal exact conditions guided the construction of most ground-state density functional approximations in use today. We derive the relation between the entropy and Mermin free e…
Accurate atomic quantum defects from particle-particle random phase approximation
Yang Yang, Kieron Burke, Weitao Yang
The accuracy of calculations of atomic Rydberg excitations cannot be judged by the usual measures, such as mean unsigned errors of many transitions. We show how to use quantum defe…
Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem
Aurora Pribram-Jones, Paul E. Grabowski, Kieron Burke
The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of…
Connection formulas for thermal density functional theory
Aurora Pribram-Jones, Kieron Burke
The adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and…