2 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)…
cond-mat.mtrl-sci2024
An electronic structure investigation of PEDOT with AlCl4- anions, a promising redox combination for energy storage applications
Ben Craig, Peter Townsend, Carlos Ponce de Leon +2
The conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is one of the most researched materials. The 1980s bipolaron model remains the dominant interpretation of the electr…