26 citations · 30 across the 3 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2026
Agentic AI for Density-Functional Development: Revisiting r2SCAN
Santosh Adhikari, Kelsey A. Parker, Etinosa Osaro +2
We demonstrate physics-constrained agentic development of a meta-generalized gradient approximation (meta-GGA) functional using a large language model (LLM) to assist the search an…
physics.chem-ph2026
Reweighting free energy profiles between universal machine learning interatomic potentials for fast consensus building
Sauradeep Majumdar, Miguel Steiner, Johannes C. B. Dietschreit +4
Free energy profiles serve as a fundamental bridge between microscopic atomic fluctuations and macroscopic thermodynamic observables. Estimating the free energy profile along a rea…