2 papers
physics.chem-ph2025
PySEQM 2.0: Accelerated Semiempirical Excited State Calculations on Graphical Processing Units
Vishikh Athavale, Nikita Fedik, William Colglazier +3
We report the implementation of electronic excited states for semi-empirical quantum chemical methods at the configuration interaction singles (CIS) and time-dependent Hartree-Fock…
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…