42 citations · 88 across the 11 of their papers we have counts for
7 papers · 1 filter
Coupling-Constant Averaged Exchange-Correlation Hole for He, Li, Be, N, Ne Atoms from CCSD
Lin Hou, Tom J. P. Irons, Yanyong Wang +3
Accurate approximation of the exchange-correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modelling electronic systems. Many such app…
Magnetic Optical Rotation from Real-Time Simulations in Finite Magnetic Fields
Benedicte Sverdrup Ofstad, Meilani Wibowo-Teale, Håkon Emil Kristiansen +8
We present a numerical approach to magnetic optical rotation based on real-time time-dependent electronic-structure theory. Not relying on perturbation expansions in the magnetic-f…
Capturing the electron-electron cusp with the coupling-constant averaged exchange-correlation hole: A case study for Hooke's atoms
Lin Hou, Tom J. P. Irons, Yanyong Wang +3
In density functional theory the exchange-correlation (XC) energy functional can be defined exactly through the coupling-constant () averaged XC hole $\bar{n}_\text{xc}(\mathbf{…
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…
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…
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…
Exchange-correlation functionals via local interpolation along the adiabatic connection
Stefan Vuckovic, Tom Irons, Andreas Savin +2
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic pote…