Alternative Representations of the Correlation Energy in Density-Functional Theory: A Kinetic-Energy Based Adiabatic Connection

Testing the kinetic energy functional : Kinetic energy density as a density functional

A new method for defining an energy density for the noninteracting kinetic energy of density functional theory is given. The resulting energy density is a density functional determined completely by the kinetic energy functional itself. Although this method is not constructive, it allows for a direct comparison between exact and approximate functionals pointwise in space. For simple systems, th...

Teale, Andrew M. and Helgaker, Trygve and Savin, Andreas (2015) Alternative representations of the correlation energy in density-functional theory: a kinetic-

The adiabatic-connection framework has been widely used to explore the properties of the correlation energy in density-functional theory. The integrand in this formula may be expressed in terms of the electron–electron interactions directly, involving intrinsically two-particle expectation values. Alternatively, it may be expressed in terms of the kinetic energy, involving only one-particle qua...

Scaling dynamical correlation energy from density functional theory correlation functionals.

The scaling of dynamical correlation energy in molecules obtained by the correlation functionals of density functional theory (DFT) is examined. The approach taken is very similar to the scaled external correlation method of Brown and Truhlar but is based on the observation that DFT correlation functionals, especially the LYP, appear to represent the dynamical portion of the correlation energy ...

Efficient calculation of RPA correlation energy in the Adiabatic Connection Fluctuation-Dissipation Theory

Study of adiabatic connection in ground - state density functional theory

Submitted for the MAR16 Meeting of The American Physical Society Study of adiabatic connection in ground-state density functional theory MANOJ HARBOLA, RABEET CHAUHAN, Indian Inst of Tech-Kanpur, RABEET S. CHAUHAN COLLABORATION — By employing modified [1] variational form of Le-Sech wavefunctions [2] for two-electron systems, accurate wavefunctions for He-like atoms corresponding to their groun...