All Outputs (8)

The coupling constant averaged exchange–correlation energy density (2015)
Journal Article

The exchange–correlation energy, central to density-functional theory, may be represented in terms of the coupling constant averaged (CCA) exchange–correlation energy density. We present an approach to calculate the CCA energy density using accurate... Read More about The coupling constant averaged exchange–correlation energy density.

Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory (2015)
Journal Article

Alternative representations of the correlation energy in density-functional theory: a kinetic-energy based adiabatic connection (2015)
Journal Article

Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals (2015)
Journal Article

The importance of current contributions to shielding constants in density-functional theory (2015)
Journal Article

Calculating excitation energies by extrapolation along adiabatic connections (2015)
Journal Article

Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants (2015)
Journal Article

The Tamm-Dancoff approximation (TDA) can be applied to the computation of excitation energies using time-dependent Hartree-Fock (TD-HF) and time-dependent density-functional theory (TD-DFT). In addition to simplifying the resulting response equations... Read More about Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants.

Excited states from range-separated density-functional perturbation theory (2015)
Journal Article

We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is defined with... Read More about Excited states from range-separated density-functional perturbation theory.