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physics.chem-ph2022★ 2 cited
Incorporation of density scaling constraint in density functional design via contrastive representation learning
Weiyi Gong, Tao Sun, Hexin Bai +7
In a data-driven paradigm, machine learning (ML) is the central component for developing accurate and universal exchange-correlation (XC) functionals in density functional theory (…
cond-mat.mtrl-sci2022
Controllable optical and magneto-optical properties of magnetic CrI3 nanoribbons
Hong Tang, Santosh Neupane, Qimin Yan +1
A monolayer of CrI3 has an amazing ferromagnetic ground-state. In this work, we calculate band structures and magnetic moments of tensile-strained and bent zigzag CrI3 nanoribbons…