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physics.chem-ph2026
Constraint-aware functional cloning for stable and transferable machine-learned density functional theory
Sara Navarro-Rodríguez, Alec Wills, Kimberly J. Daas +2
We study a simple but useful test for neural exchange-correlation (XC) functionals: can a neural model reproduce an established XC functional when it is used self-consistently? We…
physics.chem-ph2021
Role of Water Model on Ion Dissociation at Ambient Conditions
Alec Wills, Marivi Fernández-Serra
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of dis…