199 citations · 1k across the 35 of their papers we have counts for
37 papers
Long-Range Machine Learning Interatomic Potentials for Defect Energetics in SrTiO
Yee Chit Wong, Marcel F. Langer, Reinhard J. Maurer +1
Machine learning interatomic potentials (MLIPs) have advanced rapidly in recent years, yet the majority of models remain semilocal in nature and neglect long-range electrostatic in…
Spin-Dependent Nonorthogonal Generalized Wannier Functions and their Integration with PAW and Hubbard Corrections in Linear-Scaling DFT
Miguel Escobar Azor, David D. O'Regan, Ali Safavi +3
We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT)…
Predicting Spectroscopic Properties of Solvated Nile Red with Automated Workflows for Machine Learned Interatomic Potentials
Jacob Eller, Nicholas D. M. Hine
Machine Learned Interatomic Potentials (MLIPs) offer a powerful combination of abilities for accelerating theoretical spectroscopy calculations utilising both ensemble sampling and…
Electronic structure of the interface between Au and WSe2
Laxman Nagireddy, Samuel J. Magorrian, Matthew D. Watson +5
Understanding the interface between metals and two-dimensional materials is critical for their application in electronics and for the development of metal-mediated exfoliation of l…
Strong atomic reconstruction in twisted bilayers of highly flexible InSe: Machine-Learned Interatomic Potential and continuum model approaches
Samuel J. Magorrian, Anas Siddiqui, Nicholas D. M. Hine
The relaxation of atomic positions to their optimal structural arrangement is crucial for understanding the emergence of new physical behavior in long scale superstructures in twis…
Strain-dependent one-dimensional confinement channels in twisted bilayer 1T-WTe
Samuel J. Magorrian, Nicholas D. M. Hine
The low symmetry and anistropic lattice of 1T WTe is responsible for the existence of parallel one-dimensional channels in the moiré patterns of twisted bilayers. This gives…