Yang's main contributions to theoretical chemistry range from fundamental theory to applications of density functional theory. He (with Parr) developed the concepts of the
Fukui function, hardness, and softness in density functional theory. He also justified the theoretical ground of potential functional (as in Optimized-Effective-Potential methods) and fractional-number-of-electron approaches. The Lee–Yang–Parr (shortened to LYP) correlation functional by Yang and his coworkers is extensively used in chemistry and was the second most cited article in chemistry from 1999 to 2006. Yang developed the
Divide and Conquer algorithm for linear-scaling density functional theory. In application, Yang also developed methods in
QM/MM simulation for large chemistry and biology systems. His book with Robert G. Parr,
Density-Functional Theory of Atoms and Molecules, is considered to be the basic textbook in the field of
density functional theory. ==Awards and honors==