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cond-mat.mtrl-sci2020
Accelerated Mapping of Electronic Density of States Patterns of Metallic Nanoparticles via Machine-Learning
Kihoon Bang, Byung Chul Yeo, Donghun Kim +2
Within first-principles density functional theory (DFT) frameworks, accurate but fast prediction of electronic structures of nanoparticles (NPs) remains challenging. Herein, we pro…
cond-mat.mtrl-sci2018
Slab Graph Convolutional Neural Network for Discovery of N2 Electroreduction Catalysts
Myungjoon Kim, Byung Chul Yeo, Sang Soo Han +1
The catalyst development for N2 electroreduction reaction (NRR) with low onset potential and high Faradaic efficiency is highly desired, but remains challenging. Machine learning (…
cond-mat.mtrl-sci2018
Pattern Learning Electronic Density of States
Byung Chul Yeo, Donghun Kim, Chansoo Kim +1
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional th…