27 citations · 33 across the 11 of their papers we have counts for
11 papers
Six Open Questions in Machine-Learned Interatomic Potential Foundation Models
Isabel Creed, Tim Rein, Ingvars Vitenburgs +21
Machine-learned interatomic potentials (MLIPs) have had a profound impact on molecular modelling in recent years, promising to resolve the long-standing tension between the scale a…
Role of anisotropic electronic friction in laser-driven hydrogen recombination on copper
Alexander Spears, Wojciech G. Stark, Reinhard J. Maurer
Ultrafast light-driven chemical dynamics at surfaces are governed by energy transfer from excited electrons to vibrational degrees of freedom. When this nonadiabatic energy transfe…
Nonadiabatic reactive scattering of hydrogen on different surface facets of copper
Wojciech G. Stark, Connor L. Box, Matthias Sachs +2
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outc…
Machine Learning and Data-Driven Methods in Computational Surface and Interface Science
Lukas Hörmann, Wojciech G. Stark, Reinhard J. Maurer
Nanoscale design of surfaces and interfaces is essential for modern technologies like organic LEDs, batteries, fuel cells, superlubricating surfaces, and heterogeneous catalysis. H…
Fine-tuning foundation models of materials interatomic potentials with frozen transfer learning
Mariia Radova, Wojciech G. Stark, Connor S. Allen +2
Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training d…
Room Temperature Hydrogen Atom Scattering Experiments Are Not a Sufficient Benchmark to Validate Electronic Friction Theory
Connor L. Box, Nils Hertl, Wojciech G. Stark +1
In the dynamics of atoms and molecules at metal surfaces, electron-hole pair excitations can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to…
Equivariant Representation of Configuration-Dependent Friction Tensors in Langevin Heatbaths
Matthias Sachs, Wojciech G. Stark, Reinhard J. Maurer +1
Dynamics of coarse-grained particle systems derived via the Mori-Zwanzig projection formalism commonly take the form of a (generalized) Langevin equation with configuration-depende…
Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces
Wojciech G. Stark, Cas van der Oord, Ilyes Batatia +4
Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynami…
Machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces based on iterative refinement of reaction probabilities
Wojciech G. Stark, Julia Westermayr, Oscar A. Douglas-Gallardo +3
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studi…
NQCDynamics.jl: A Julia Package for Nonadiabatic Quantum Classical Molecular Dynamics in the Condensed Phase
James Gardner, Oscar A. Douglas-Gallardo, Wojciech G. Stark +4
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics…
Ab initio calculation of electron-phonon linewidths and molecular dynamics with electronic friction at metal surfaces with numeric atom-centered orbitals
Connor L. Box, Wojciech G. Stark, Reinhard J. Maurer
Molecular motion at metallic surfaces is affected by nonadiabatic effects and electron-phonon coupling. The ensuing energy dissipation and dynamical steering effects are not captur…