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Calculation and interpretation of classical turning surfaces in solids
Classical turning surfaces of Kohn-Sham potentials separate classically-allowed regions (CARs) from classically-forbidden regions (CFRs). They are useful for understanding many... -
Accelerating Finite-temperature Kohn-Sham Density Functional Theory with Deep...
Output from electronic structure code (Quantum Espresso) that serves as training data for the machine-learning workflow of the related scientific publication...