3 papers
cond-mat.stat-mech2026
Chemical potentials from structure factors: II. Charged multi-component mixtures
Xiaoyu Wang, Roya Savoj, Musahid Ahmed +1
The chemical potentials of charged multi-component mixtures are central to electrolyte thermodynamics, but remain difficult to compute from atomistic simulations. The S0 method ena…
physics.chem-ph2026
Chemical potentials from structure factors: I. Neutral multi-component mixtures
Roya Savoj, Xiaoyu Wang, Musahid Ahmed +1
The chemical potentials of multi-component mixtures underlie many physical and chemical phenomena, but remain challenging to compute. The S0 method enables the computation of chemi…
cond-mat.mtrl-sci2026
Polarizable atomic multipoles for learning long-range electrostatics
Yoonjae Park, Dongjin Kim, Daniel S. King +5
Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here we i…