Effectively improving the accuracy of PBE functional in calculating the solid band gap via machine learning

• Published in: Computational materials science Vol. 198; p. 110699
• Main Authors: Wan, Zhongyu, Wang, Quan-De, Liu, Dongchang, Liang, Jinhu
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.10.2021
• Subjects: Artificial neural network; Band gap; Machine learning; PBE functional; PBE functional; Band gap; Artificial neural network; Machine learning

[Display omitted] Band gap is one of the most important parameters determining the electronic, optoelectronic, and other applications of a wide range of materials including semiconductors and insulators. However, the accurate prediction of the band gap of these materials has been a persistent diffic...