71 citations · 435 across the 17 of their papers we have counts for
17 papers
Exact constraints and appropriate norms in machine learned exchange-correlation functionals
Kanun Pokharel, James W. Furness, Yi Yao +4
Machine learning techniques have received growing attention as an alternative strategy for developing general-purpose density functional approximations, augmenting the historically…
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…
Excitation energies from G{ö}rling-Levy perturbation theory along the range-separated adiabatic connection
Elisa Rebolini, Andrew M. Teale, Trygve Helgaker +2
A G{ö}rling-Levy (GL)-based perturbation theory along the range-separated adiabatic connection is assessed for the calculation of electronic excitation energies. In comparison with…
Uniform magnetic fields in density-functional theory
Erik I. Tellgren, Andre Laestadius, Trygve Helgaker +2
We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional Density Functional Theory and Current-Density Func…
Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT
Stefan Vuckovic, Lucas O. Wagner, Andrew M. Teale +1
We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling r…