(10月31日)Machine Learned Electronic Structures and Optical Properties for Organic Semiconductors
报告摘要:Computational material discovery based on density functional theory (DFT) has achieved tremendous success in recent decades. However, the power of DFT on organic semiconductors (OSC) as molecular electronic materials suffers significantly from its computational complexity and intrinsic errors. Here we introduced a new exchange–correlation (XC) functional developed by us, referred to a...