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
All Outputs (7)
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/10.1080/00268976.2015.1024182The 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/10.1080/00268976.2015.1011248We 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.