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physics.comp-ph2024★ 3 cited
Deuteration removes quantum dipolar defects from KDP crystals
Bingjia Yang, Pinchen Xie, Roberto Car
The structural, dielectric, and thermodynamic properties of the hydrogen-bonded ferroelectric crystal potassium dihydrogen phosphate (), KDP for short, differ si…
physics.comp-ph2022★ 20 cited
Ab Initio Generalized Langevin Equation
Pinchen Xie, Roberto Car, Weinan E
We introduce a machine learning-based approach called ab initio generalized Langevin equation (AIGLE) to model the dynamics of slow collective variables in materials and molecules.…