Kuang Yu

2016 Regional Award Finalist — Post-Doc

Kuang Yu

Current Position:
Research Scientist

D. E. Shaw Research (Previously at Princeton University)

Theoretical Chemistry

Recognized for: Singular contributions to the fundamental understanding of disordered solid materials and development of novel computational methods

Areas of Research Interest and Expertise:  Ab initio based force field development, Multi-scale electronic structure methods, First-principles simulations on semiconductors

Kuang Yu


PhD, Chemistry, University of Wisconsin
BS, Chemistry, Peking University, China
BS, Statistics, Peking University, China

Dr. Yu’s work focuses on computational studies of solid materials. He earned his PhD at the University of Wisconsin - Madison, where he developed highly accurate ab initio force fields to study gas adsorption processes in metal organic frameworks.

Dr. Yu’s work contributes to the development of quantum embedding theory, which allows scientists to combine different levels of quantum mechanical methods to describe localized phenomena embedded in extended environments. This method has been used to study problems such as point defects in inorganic semiconductors and heterogeneous catalysis processes on metal surfaces at much higher accuracy.

Dr. Yu also develops mathematical models to understand the order-disorder phase transition within Cu2ZnSnS4 (CZTS), a promising candidate for photovoltaic solar cells. High temperature-induced lattice disorder in CZTS was simulated for the first time and the associated band fluctuation was quantified. Dr. Yu employs the model to compute the compositional phase diagram of CZTS, quantifying the stoichiometry of the disordered CZTS. These studies contribute to the development of an understanding of the mechanism of voltage loss in CZTS-based photovoltaics and provide theoretical guidance for further improvements.

“My goal is to understand the behaviors of molecules and solid materials using fundamental physical principles. In long term, I wish to further boost the predictive power of computer simulations in modern chemistry.”

Key Publications: 

  1. Schmidt JR, Yu K, McDaniel JG. Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials. Accounts of Chemical Research. 2015
  2. Yu K, Libisch F, Carter EA. Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states. J. Chem. Phys. 2015
  3. Yu K, Carter EA. Elucidating the Disordered Structures and the Effects of Cu Vacancies on the Electronic Structure of Cu2ZnSnS4. Chem. Mater. 2016

Other Honors:

2013 Hirschfelder Student Prize