Quantum Espresso Tutorial 2019 5
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single point scf calculation of silicon crystal - GNU+ mpich and Intel version tested, both serial and parallel version tested. In this video I will show you how to calculate density of state of Si, and how DFT underestimates the band gap. Remember that you ... QuantumNerd introduces a multi-part tutorial series focused on improving silicon band gap estimations. This project explores the transition from standard LDA and GGA calculations to more accurate hybrid functionals like HSE and Gau-PBE, while addressing the increased computational demands and technical constraints associated with these methods.
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Last Updated: June 21, 2026
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