14 citations · 18 across the 3 of their papers we have counts for
4 papers · 1 filter
Lieb variation principle in density-functional theory
Trygve Helgaker, Andrew M. Teale
Lieb's convex formulation of density-functional theory is presented in a pedagogical manner, emphasizing its connection to Hohenberg-Kohn theory and to Levy's constrained-search th…
Robust All-Electron Optimization in Orbital-Free Density Functional Theory Using the Trust Region Image Method
Matthew S. Ryley, Michael Withnall, Tom J. P. Irons +2
We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-or…
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…
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…