7 papers
Test-Time Optimization of Query Embeddings with Ranking Aware Reward Maximization
Tianyu Chen, Jiaxing Wu
Dense retrievers rank documents using vector similarity between a frozen encoder and a precomputed index. While test-time ranking rewards from a reranker or LLM judge can improve r…
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…
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…