172 citations · 552 across the 16 of their papers we have counts for
8 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…
Comparative Density Functional Theory Study of Magnetic Exchange Coupling in Di-nuclear Transition Metal Complexes
Henry C. Fitzhugh, James W. Furness, Mark R. Pederson +2
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any pr…
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{…
A paradigm system for strong correlation and charge transfer competition
James W Furness, Ruiqi Zhang, Jianwei Sun
In chemistry and condensed matter physics the solution of simple paradigm systems, such as the hydrogen atom and the uniform electron gas, plays a critical role in understanding el…
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
Sebastian Ehlert, Uwe Huniar, Jinliang Ning +5
We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 0…
Examining the order-of-limits problem and lattice constant performance of the Tao--Mo Functional
James W Furness, Niladri Sengupta, Jinliang Ning +2
In their recent communication [Phys. Rev. Lett., 117, 073001 (2016)] Tao and Mo presented a semi-local density functional derived from the density matrix expansion of the exchange…
Enhancing the efficiency of density functionals with a novel iso-orbital indicator
James W Furness, Jianwei Sun
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics…
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…