27 citations · 35 across the 13 of their papers we have counts for
13 papers
Memory-dependent electronic friction for nonadiabatic dynamics at metal surfaces
Xuexun Lu, Connor L. Box, Nils Hertl +1
Electronic excitation induced by nuclear motion is a key energy dissipation channel in chemical dynamics at metal surfaces. Here, nonadiabatic effects can be treated via molecular…
First-principles Newns-Anderson Hamiltonian Construction for Chemisorbed Hydrogen at Metal Surfaces
Nils Hertl, Zsuszanna Koczor-Benda, Reinhard J. Maurer
The Newns-Anderson Hamiltonian is widely used to describe adsorption at gas-solid interfaces, yet its construction typically relies on simplifying assumptions such as constant coup…
Mode selectivity in electron promoted vibrational relaxation of chemisorbed hydrogen on molybdenum and tungsten surfaces
Nils Hertl, Connor L. Box, Reinhard J. Maurer
Electron-phonon coupling in atoms and molecules adsorbed at metal surfaces gives rise to finite vibrational linewidths in infrared or electron energy loss spectra. When it is the d…
A Haldane-Anderson Hamiltonian Model for Hyperthermal Hydrogen Scattering from a Semiconductor Surface
Xuexun Lu, Nils Hertl, Sara Oregioni +5
Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mi…
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…
Capturing non-equilibrium electron dynamics in metals accurately and efficiently
M. Uehlein, H. T. Snowden, C. Seibel +4
The simulation of non-equilibrium electron distributions is essential for capturing light-metal interactions and therefore the study of photoabsorption, photocatalysis, laser ablat…
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…
Nonadiabatic Quantum Dynamics of Molecules Scattering from Metal Surfaces
Riley J. Preston, Yaling Ke, Samuel L. Rudge +4
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We prese…
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…
First-principles Nonadiabatic Dynamics of Molecules at Metal Surfaces with Vibrationally Coupled Electron Transfer
Gang Meng, James Gardner, Wenjie Dou +2
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem…