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cond-mat.mtrl-sci2025
Machine Learning Band Gap Predictions: Linking Quasiparticle Self-Consistent GW and LDA-Derived Partial Density of States
Shota Tankano, Takao Kotani, Masao Obata +3
Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) with…
physics.comp-ph2025
Efficient implementation of the quasiparticle self-consistent method on GPU
Masao Obata, Takao Kotani, Tatsuki Oda
We have developed a multi-GPU version of the quasiparticle self-consistent (QSGW), a cutting-edge method for describing electronic excitations in a first-principles approach.…