90 citations · 568 across the 29 of their papers we have counts for
4 papers · 1 filter
Ground-state densities from the Rayleigh--Ritz variation principle and from density-functional theory
Simen Kvaal, Trygve Helgaker
The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh--Ritz (RR) variation principle) and the ground-state densities in densit…
Current Density-Functional Theory using meta-Generalized Gradient Exchange--Correlation Functionals
James W. Furness, Joachim Verbeke, Erik I. Tellgren +4
We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previ…
Coupled-cluster theory for atoms and molecules in strong magnetic fields
Stella Stopkowicz, Jürgen Gauss, Kai K. Lange +2
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in…
Calculating excitation energies by extrapolation along adiabatic connections
Elisa Rebolini, Julien Toulouse, Andrew M. Teale +2
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of th…