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

Wan, ZY; Wang, QD; Liu, DC; Liang, JH

Wan, ZY; Wang, QD (corresponding author), China Univ Min & Technol, Low Carbon Energy Inst, Xuzhou 221008, Jiangsu, Peoples R China.; Wan, ZY; Wang, QD (corresponding author), China Univ Min & Technol, Sch Chem Engn, Xuzhou 221008, Jiangsu, Peoples R China.

COMPUTATIONAL MATERIALS SCIENCE, 2021; 198 ():

Abstract

Band gap is one of the most important parameters determining the electronic, optoelectronic, and other applications of a wide range of materials inclu......

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