2 papers
cond-mat.mtrl-sci2025
Data Mining and Computational Screening of Rashba-Dresselhaus Splitting and Optoelectronic Properties in Two-Dimensional Perovskite Materials
Robert Stanton, Wanyi Nie, Sergei Tretiak +1
Recent developments highlighting the promise of two-dimensional perovskites have vastly increased the compositional search space in the perovskite family. This presents a great opp…
physics.chem-ph2025
Shadow Molecular Dynamics for a Charge-Potential Equilibration Model
Robert Stanton, Cagri Mehmet Kaymak, Anders M. N. Niklasson
We introduce a shadow molecular dynamics (MD) approach based on the Atom-Condensed Kohn-Sham second-order (ACKS2) charge-potential equilibration model. In contrast to regular flexi…