4 papers
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…