All Outputs (8)

The coupling constant averaged exchange–correlation energy density (2015)
Journal Article
Irons, T. J., & Teale, A. M. (2016). The coupling constant averaged exchange–correlation energy density. Molecular Physics, 114(3-4), 1-14. https://doi.org/10.1080/00268976.2015.1096424

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
Peach, M. J., Teale, A. M., Helgaker, T., & Tozer, D. J. (2015). Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory. Journal of Chemical Theory and Computation, 11(11), 5262-5268. https://doi.org/10.1021/acs.jctc.5b00804

Alternative representations of the correlation energy in density-functional theory: a kinetic-energy based adiabatic connection (2015)
Journal Article
Teale, A. M., Helgaker, T., & Savin, A. (2015). Alternative representations of the correlation energy in density-functional theory: a kinetic-energy based adiabatic connection. Journal of the Chinese Chemical Society, https://doi.org/10.1002/jccs.201500132

Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals (2015)
Journal Article
Furness, J. W., Verbeke, J., Tellgren, E. I., Stopkowicz, S., Ekström, U., Helgaker, T., & Teale, A. M. (2015). Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals. Journal of Chemical Theory and Computation, 11(9), 4169-4181. https://doi.org/10.1021/acs.jctc.5b00535

The importance of current contributions to shielding constants in density-functional theory (2015)
Journal Article
Reimann, S., Ekström, U., Stopkowicz, S., Teale, A. M., Borgoo, A., & Helgaker, T. (2015). The importance of current contributions to shielding constants in density-functional theory. Physical Chemistry Chemical Physics, 17(28), https://doi.org/10.1039/C5CP02682B10.1039/C5CP02682B

Calculating excitation energies by extrapolation along adiabatic connections (2015)
Journal Article
Rebolini, E., Toulouse, J., Teale, A. M., Helgaker, T., & Savin, A. (2015). Calculating excitation energies by extrapolation along adiabatic connections. Physical Review A, 91(3), Article 032519. https://doi.org/10.1103/physreva.91.032519

Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants (2015)
Journal Article
Cheng, C. Y., Ryley, M. S., Peach, M. J., Tozer, D. J., Helgaker, T., & Teale, A. M. (2015). Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants. Molecular Physics, 113(13-14), 1937-1951. https://doi.org/10.1080/00268976.2015.1024182

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
Rebolini, E., Toulouse, J., Teale, A. M., Helgaker, T., & Savin, A. (2015). Excited states from range-separated density-functional perturbation theory. Molecular Physics, 113(13-14), 1740-1749. https://doi.org/10.1080/00268976.2015.1011248

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.