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cond-mat.mtrl-sci2026
Stress-based structure optimization for a range-separated hybrid van der Waals density functional
Per Hyldgaard, Yunqi Shao, Raul Quintero-Monsebaiz +1
Complex matter, often partly soft and pliable, is the generic form of material systems. We must therefore generally call on density functional theory (DFT) to first predict the ato…
cond-mat.mtrl-sci2025
Quasiparticle states of hexagonal BN: A van der Waals density functional study
Raul Quintero-Monsebaiz, Per Hyldgaard
We compute and track the impact of truly nonlocal-correlation effects on the quasi-particle (QP) band-structure of hexagonal boron-nitride (h-BN) systems. To that end, we start wit…