101 citations · 304 across the 17 of their papers we have counts for
17 papers
DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors
Edward Linscott, Alberto Carta, Nicola Marzari
Hubbard-corrected density-functional theory (DFT+) is a popular tool for first-principles modeling of materials with localized or electrons, but its on-site corrections…
Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO polymorphs
Marija Stojkovic, Edward Linscott, Nicola Marzari
Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, th…
Predicting electronic screening for fast Koopmans spectral functional calculations
Yannick Schubert, Sandra Luber, Nicola Marzari +1
Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enable the prediction of spectral properties with state-of-the-art accuracy…
The Convexity Condition of Density-Functional Theory
Andrew C. Burgess, Edward Linscott, David D. O'Regan
It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0]…
The tilted-plane structure of the energy of finite quantum systems
Andrew C. Burgess, Edward Linscott, David D. O'Regan
The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived, using the infinite-separation-limit technique. T…
On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS and CrI
Fatemeh Haddadi, Edward Linscott, Iurii Timrov +2
Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach…
koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
Edward Linscott, Nicola Colonna, Riccardo De Gennaro +5
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional fr…
Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom
Yannick Schubert, Nicola Marzari, Edward Linscott
Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their Ko…
Many body study of iron(III) bound human serum transferrin
Hovan Lee, Cedric Weber, Edward B. Linscott
Transferrins are proteins responsible for transporting metal ions in all vertebrates. However, the iron binding properties of transferrins remain poorly understood. Iron, as a tran…
Koopmans spectral functionals in periodic-boundary conditions
Nicola Colonna, Riccardo De Gennaro, Edward Linscott +1
Koopmans spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. This is achi…
High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism
Guy C. Moore, Matthew K. Horton, Alexander M. Ganose +4
DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate…
Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals
Riccardo De Gennaro, Nicola Colonna, Edward Linscott +1
Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewi…
ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory
Edward B. Linscott, Daniel J. Cole, Nicholas D. M. Hine +2
We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT packa…
Super-exchange mechanism and quantum many body excitations in the archetypal hemocyanin/tyrosinase di-Cu oxo-bridge
Mohamed Ali al-Badri, Edward Linscott, Antoine Georges +2
We perform first-principles quantum mechanical studies of dioxygen ligand binding to the hemocyanin protein. Electronic correlation effects in the functional site of hemocyanin are…
Analysis of a capped carbon nanotube (CNT) with linear-scaling density-functional theory
C. J. Edgcombe, S. M. Masur, E. B. Linscott +2
The apex region of a capped (5,5) carbon nanotube (CNT) has been modelled with the DFT package ONETEP, using boundary conditions provided by a classical calculation with a conducti…
The role of spin in the calculation of Hubbard and Hund's parameters from first principles
Edward B. Linscott, Daniel J. Cole, Michael C. Payne +1
The density functional theory (DFT)+ method is a pragmatic and effective approach for calculating the ground-state properties of strongly-correlated systems, and linear response…
Thermally activated local collapse of a flattened dipolar condensate
E. B. Linscott, P. B. Blakie
We consider the metastable dynamics of a flattened dipolar condensate. We develop an analytic model that quantifies the energy barrier to the system undergoing local collapse to fo…