All Outputs (2)

Magnetic-field density-functional theory (BDFT): lessons from the adiabatic connection (2017)
Journal Article
Reimann, S., Borgoo, A., Tellgren, E. I., Teale, A. M., & Helgaker, T. (2017). Magnetic-field density-functional theory (BDFT): lessons from the adiabatic connection. Journal of Chemical Theory and Computation, 13(9), 4089-4100. https://doi.org/10.1021/acs.jctc.7b00295

We study the effects of magnetic fields in the context of magnetic field density-functional theory (BDFT), where the energy is a functional of the electron density p and the magnetic field B. We show that this approach is a worthwhile alternative to... Read More about Magnetic-field density-functional theory (BDFT): lessons from the adiabatic connection.

Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT (2017)
Journal Article
Vuckovic, S., Irons, T. J., Wagner, L. O., Teale, A. M., & Gori-Giorgi, P. (2017). Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT. Physical Chemistry Chemical Physics, 19, https://doi.org/10.1039/C6CP08704C

We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate functionals for t... Read More about Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT.