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cond-mat.mtrl-sci2026
Acceleration of Atomistic NEGF: Algorithms, Parallelization, and Machine Learning
Mathieu Luisier, Nicolas Vetsch, Alexander Maeder +8
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo…
cond-mat.mtrl-sci2022★ 4 cited
Efficient and accurate defect level modelling in monolayer MoS via GW+DFT with open boundary conditions
Guido Gandus, Youseung Lee, Leonard Deuschle +2
Within the framework of many-body perturbation theory (MBPT) integrated with density functional theory (DFT), a novel defect-subspace projection GW method, the so-called p-GW, is p…