2 papers
physics.chem-ph2024
Nonlocal Machine-Learned Exchange Functional for Molecules and Solids
Kyle Bystrom, Boris Kozinsky
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current development…
physics.chem-ph2024
Transferability and Accuracy of Ionic Liquid Simulations with Equivariant Machine Learning Interatomic Potentials
Zachary A. H. Goodwin, Malia B. Wenny, Julia H. Yang +11
Ionic liquids (ILs) are an exciting class of electrolytes finding applications in many areas from energy storage to solvents, where they have been touted as ``designer solvents'' a…