382 citations · 1.7k across the 36 of their papers we have counts for
6 papers · 1 filter
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…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale
Volker Blum, Mariana Rossi, Sebastian Kokott +1
FHI-aims is a quantum mechanics software package based on numeric atom-centered orbitals (NAOs) with broad capabilities for all-electron electronic-structure calculations and ab in…
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…