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cond-mat.mes-hall2025
First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice
Anthony Mannino, Graciele M. Arvelos, Kedarsh Kaushik +5
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the…
cond-mat.mtrl-sci2025★ 1 cited
Rototranslational sum rules for nuclear dynamics via traveling pseudopotentials
Massimiliano Stengel, Miquel Royo, Emilio Artacho
We establish a set of exact sum rules that relate the interatomic force constants to the frequency-dependent electromagnetic susceptibility of a solid or molecule, thereby generali…