6 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…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
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…
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…
Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
Connor L. Box, Reinhard J. Maurer, Honghui Shang +4
This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of density-functional…
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…