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Minimal parameter implicit solvent model for ab initio electronic structure calculations
Jacek Dziedzic, Hatem H. Helal, Chris-Kriton Skylaris +2
We present an implicit solvent model for ab initio electronic structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson eq…
Maximally localized Wannier functions: Theory and applications
Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates +2
The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier function…
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…
Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructures
Matthew Shelley, Arash A. Mostofi
We calculate the thermoelectric figure of merit, zT=S^2GT/(κ_l+κ_e), for p-type Si nanowires with axial Ge heterostructures using a combination of first-principles density-function…
Accurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals
N. D. M. Hine, M. Robinson, P. D. Haynes +3
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conve…
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…