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cond-mat.str-el2024★ 6 cited
Accurate Electron-phonon Interactions from Advanced Density Functional Theory
Yanyong Wang, Manuel Engel, Christopher Lane +9
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functiona…
cond-mat.mtrl-sci2024★ 1 cited
Density-Based Long-Range Electrostatic Descriptors for Machine Learning Force Fields
Carolin Faller, Merzuk Kaltak, Georg Kresse
This study presents a long-range descriptor for machine learning force fields (MLFFs) that maintains translational and rotational symmetry, similar to short-range descriptors while…