3 papers
cond-mat.mtrl-sci2025
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)…
physics.chem-ph2025
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…
cond-mat.mtrl-sci2025
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…