199 citations · 1k across the 35 of their papers we have counts for
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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…
The elevated Curie temperature and half-metallicity in the ferromagnetic semiconductor LaEuO
Pedro M. S. Monteiro, Peter J. Baker, Nicholas D. M. Hine +9
Here we study the effect of La doping in EuO thin films using SQUID magnetometry, muon spin rotation (SR), polarized neutron reflectivity (PNR), and density functional theory (D…
Importance of many body effects in the kernel of hemoglobin for ligand binding
Cedric Weber, David D. O'Regan, Nicholas D. M. Hine +3
We propose a mechanism for binding of diatomic ligands to heme based on a dynamical orbital selection process. This scenario may be described as bonding determined by local valence…
Vanadium dioxide : A Peierls-Mott insulator stable against disorder
Cedric Weber, David D. O'Regan, Nicholas D. M. Hine +3
Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this work, we develop and carry out state of the art linear scaling DFT calculations refined with n…
Linear-scaling DFT+U with full local orbital optimization
David D. O'Regan, Nicholas D. M. Hine, Mike C. Payne +1
We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces sca…