All Outputs (4)

Connections between variation principles at the interface of wave-function and density-functional theories (2017)
Journal Article

A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83, 040502(R) (2011)] for the determination of Kohn–Sham effective potentials is examined and ex- tended to arbitrary electron-interaction strengths and to mixed states. Comparis... Read More about Connections between variation principles at the interface of wave-function and density-functional theories.

Magnetic-field density-functional theory (BDFT): lessons from the adiabatic connection (2017)
Journal Article

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.

Efficient calculation of molecular integrals over London atomic orbitals (2017)
Journal Article

The use of London atomic orbitals (LAOs) in a non-perturbative manner enables the determination of gauge-origin invariant energies and properties for molecular species in arbitrarily strong magnetic fields. Central to the efficient implementation of... Read More about Efficient calculation of molecular integrals over London atomic orbitals.

Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT (2017)
Journal Article

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.