203 citations · 229 across the 12 of their papers we have counts for
7 papers · 1 filter
Atomistic simulations of out-of-equilibrium quantum nuclear dynamics
Francesco Libbi, Anders Johansson, Lorenzo Monacelli +1
The rapid advancements in ultrafast laser technology have paved the way for pumping and probing the out-of-equilibrium dynamics of nuclei in crystals. However, interpreting these e…
Ultrafast quantum dynamics in under impulsive THz radiation
Francesco Libbi, Anders Johansson, Boris Kozinsky +1
Ultrafast spectroscopy paved the way for probing transient states of matter produced through photoexcitation. Despite significant advances, the microscopic processes governing the…
Atomistic evolution of active sites in multi-component heterogeneous catalysts
Cameron J. Owen, Lorenzo Russotto, Christopher R. O'Connor +4
Multi-component metal nanoparticles (NPs) are of paramount importance in the chemical industry, as most processes therein employ heterogeneous catalysts. While these multi-componen…
Unified Differentiable Learning of Electric Response
Stefano Falletta, Andrea Cepellotti, Anders Johansson +4
Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due…
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…
Phase discovery with active learning: Application to structural phase transitions in equiatomic NiTi
Jonathan Vandermause, Anders Johansson, Yucong Miao +2
Nickel titanium (NiTi) is a protypical shape-memory alloy used in a range of biomedical and engineering devices, but direct molecular dynamics simulations of the martensitic B19' -…
Unbiased Atomistic Predictions of Crystal Dislocation Dynamics using Bayesian Force Fields
Cameron J. Owen, Amirhossein D. Naghdi, Anders Johansson +3
Crystal dislocation dynamics, especially at high temperatures, represents a subject where experimental phenomenological input is commonly required, and parameter-free predictions,…