3 papers
physics.comp-ph2020
Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physics
Li Li, Stephan Hoyer, Ryan Pederson +4
Including prior knowledge is important for effective machine learning models in physics, and is usually achieved by explicitly adding loss terms or constraints on model architectur…
physics.chem-ph2020
Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities
Ryan J. McCarty, Dennis Perchak, Ryan Pederson +4
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calcu…
physics.chem-ph2019
Multireference Ab Initio Studies of Magnetic Properties of Terbium-Based Single-Molecule Magnets
Ryan Pederson, Aleksander L. Wysocki, Nicholas Mayhall +1
We investigate how different chemical environment influences magnetic properties of terbium(III) (Tb)-based single-molecule magnets (SMMs), using first-principles relativistic mult…