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Vibrational and thermal properties of amorphous alumina from first principles
Angela F. Harper, Kamil Iwanowski, William C. Witt +2
Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in e…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
Tracing potential energy surfaces of electronic excitations via their transition origins: application to Oxirane
Jian-Hao Li, Tim J. Zuehlsdorff, Mike C. Payne +1
We show that the transition origins of electronic excitations identified by quantified natural transition orbital (QNTO) analysis can be employed to connect potential energy surfac…
Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities
David D. O'Regan, Mike C. Payne, Arash A. Mostofi
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-p…
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…
Projector self-consistent DFT+U using non-orthogonal generalized Wannier functions
David D. O'Regan, Nicholas D. M. Hine, Mike C. Payne +1
We present a formulation of the density-functional theory + Hubbard model (DFT+U) method that is self-consistent over the choice of Hubbard projectors used to define the correlated…