Edward Baxter Linscott

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We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

A DFT+U-type corrective functional is derived from first principles to enforce the flat plane condition on localized subspaces, thus dispensing with the need for an ad hoc derivation from the Hubbard model. Small, molecular test systems at the dissociated ...

We present the very first density functional theory and dynamical meanfield theory calculations of iron-bound human serum transferrin. Peaks in the optical conductivity at250, 300, and 450 nm were observed, in line with experimental measurements. Spin mult ...

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system with respect to the ...

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 package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlate ...

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 for 2D magnetic materials has not been extensively explored. Here, we use PB ...

The hemocyanin protein binds and transports molecular oxygen via two copper atoms at its core. The singlet state of the Cu2O2 core is thought to be stabilised by a superexchange pathway, but detailed in situ computational analysis is complicated by the mul ...

Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their Kohn-Sham density-functional theory counterparts, as demonstrated in earlier w ...

DFT+U provides a convenient, cost-effective correction for the self -interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J) calculation hin ...

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 2E(v)[N-0]

Edward Baxter Linscott

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The ONETEP linear-scaling density functional theory program

Koopmans Spectral Functionals in Periodic Boundary Conditions

DFT plus U-type functional derived to explicitly address the flat plane condition

Many-Body Study of Iron(III)-Bound Human Serum Transferrin br

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals

ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

On-site and intersite Hubbard corrections in magnetic monolayers: The case of FePS3 and CrI3

Superexchange mechanism and quantum many body excitations in the archetypal di-Cu oxo-bridge

Testing Koopmans spectral functionals on the analytically solvable Hooke's atom

High-throughput determination of Hubbard U and Hund J values for transition metal oxides via the linear response formalism

The convexity condition of density-functional theory