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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 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…
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…
Subspace representations in ab initio methods for strongly correlated systems
David D. O'Regan, Mike C. Payne, Arash A. Mostofi
We present a generalized definition of subspace occupancy matrices in ab initio methods for strongly correlated materials, such as DFT+U and DFT+DMFT, which is appropriate to the c…