382 citations · 1.7k across the 36 of their papers we have counts for
20 papers · 1 filter
Predicting the Electronic Density Response of Condensed-Phase Systems to Electric Field Perturbations
Alan M Lewis, Paolo Lazzaroni, Mariana Rossi
We present a local and transferable machine learning approach capable of predicting the real-space density response of both molecules and periodic systems to external homogeneous e…
Simulating Nuclear Dynamics with Quantum Effects
Sharon Hammes-Schiffer, Nancy Makri, Mariana Rossi
This paper, part of a Roadmap article, provides an account of the status and the current challenges in the area of nuclear quantum dynamics simulations, and presents advances in th…
Ab initio study of water dissociation on a charged Pd(111) surface
Karen Fidanyan, Guoyuan Liu, Mariana Rossi
Interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In th…
Electronic-structure properties from atom-centered predictions of the electron density
Andrea Grisafi, Alan M. Lewis, Mariana Rossi +1
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yie…
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory II: Benchmarks and Applications
Y. Litman, E. S. Pós, C. L. Box +3
In part I, we presented the ring-polymer instanton with explicit friction (RPI-EF) method and showed how it can be connected to the \textit{ab initio} electronic friction formalism…
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory
Y. Litman, E. S. Pós, C. L. Box +3
Reactions involving adsorbates on metallic surfaces and impurities in bulk metals are ubiquitous in a wide range of technological applications. The theoretical modelling of such re…