172 citations · 552 across the 16 of their papers we have counts for
16 papers
Meta-generalized gradient approximation made in the Hartree gauge
Yan Oueis, Akilan Ramasamy, James W. Furness +3
In density functional theory (DFT), exact constraints, fundamental mathematical properties of the exchange-correlation (XC) energy and its underlying XC hole, along with paradigm s…
Advances and challenges of SCAN and r2SCAN density functionals in transition-metal compounds
Yubo Zhang, Akilan Ramasamy, Kanun Pokharel +4
Transition-metal compounds (TMCs) with open-shell d-electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to a di…
Towards chemical accuracy for chemi- and physisorption with an efficient density functional
Manish Kothakonda, Ruiqi Zhang, Jinliang Ning +4
Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challengi…
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{…
Emergence of competing electronic states from non-integer nuclear charges
James W. Furness, Ruiqi Zhang, Jamin Kidd +1
Understanding many-electron phenomena with competing near-degenerate electronic states is of fundamental importance to chemistry and condensed matter physics. One of the most signi…
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…
Accurate and numerically efficient rSCAN meta-generalized gradient approximation
James W. Furness, Aaron D. Kaplan, Jinliang Ning +2
The recently proposed rSCAN functional [J. Chem. Phys. 150, 161101 (2019)] is a regularized form of the SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)] that improves SCAN's n…
First-Principles Calculation of Spin and Orbital Contributions to Magnetically Ordered Moments in SrIrO
Christopher Lane, Yubo Zhang, James W. Furness +4
We show how an accurate first-principles treatment of the canted-antiferromagnetic ground state of SrIrO, a prototypical correlated spin-orbit coupled material, can be…
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…
Symmetry-Breaking Polymorphous Descriptions for Complex Materials without Interelectronic U
Yubo Zhang, James Furnes, Ruiqi Zhang +3
Correlated materials with open-shell d- and f-ions having degenerate band edge states show a rich variety of interesting properties ranging from metal-insulator transition to uncon…
Antiferromagnetic Ground State of LaCuO: A Parameter-free Ab Initio Description
Christopher Lane, James W. Furness, Ioana Gianina Buda +5
We show how an accurate first-principles treatment of the antiferromagnetic (AFM) ground state of LaCuO can be obtained without invoking any free parameters such as the Hub…
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…