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cond-mat.mtrl-sci2026
Chemical Origins of Non-Bonded Interactions Within and Between Solids
Paul J. Robinson, Adam Rettig, Hieu Q. Dinh +2
Non-bonded interactions govern structure, stability, and function across a wide range of solid-state materials, yet their chemical origins are often difficult to resolve from total…
cond-mat.mtrl-sci2025
Regularized Perturbation Theory for Ab initio Solids
Meng-Fu Chen, Jinghong Zhang, Hieu Q. Dinh +2
Second-order Moller-Plesset perturbation theory (MP2) for ab initio simulations of solids is often limited by divergence or over-correlation issues, particularly in metallic, narro…