Weitao Yang

Duke University
Departments of Chemistry and Physics
FFSC 5310
Durham, NC 27708

Phone: (919) 660-1562


Weitao Yang received his Ph.D in chemistry from the University of North Carolina-Chapel Hill in 1986. He was a postdoc at the University of North Carolina and at the University of California-Berkeley. In 1989 he  joined  the faculty at Duke University as Assistant Professor of Chemistry. In 1999, he became Full Professor and in 2003, the Philip Handler Professor of Chemistry. 

Yang's major contributions have been in the development of theoretical and computational methods in electronic structure theory. His contributions have made electronic structure calculations much more efficient and accurate. Yang pioneered the development of the linear scaling divide-and-conquer method for electronic structure calculations of large systems. He has contributed to the development of density-functionals that go beyond the local density-functional approximation. His recent studies have revealed the origins of failure of common density functional approximations as the delocalization and static correlation error, through the perspectives of fractional charges and fractional spins. This further leads to the development of much improved approximations. The Becke-Lee-Yang-Parr (B3LYP) density-functional, the combination of the Lee-Yang-Parr correlation functional with the Becke exchange functional, is a widely used approximation in practical electronic structure calculations (#7 on of the 100 most-cited scholarly articles of all time (Nature 514, 550 [2014]). 

Research Interests
Density-functional theory of electronic structure, quantum chemistry, multi-scale simulation apporaches, materials and nano systems, and biophysics

Honors & Awards

  • 2014 Florida Award, in recognition to outstanding contributions to chemistry, the American Chemical Society.
  • 2012 Visiting Professor, University of Hong Kong (2011- ), Peking University (2012- ), South China Normal University (2012-)
  • 2012 American Chemical Society National Award for Computers in Chemical and Pharmaceutical Research.
  • 2012 ACS Award for Computers in Chemical and Pharmaceutical Research Symposium in Honor of Weitao Yang, ACS National Meeting, San Diego, California, March 26-27, 2012.
  • 2010 International Solvay Chair in Chemistry, International Solvay Institutes for Physics and Chemistry, Brussels, Belgium.
  • 2010 Frontier of Density Functional Theory: A One Day Symposium in Honor of Weitao Yang, Academy Palace of the Royal Flemish Academy of Belgium for Science and the Arts, Brussels, Belgium, Novmber 15, 2010.
  • 2009 International Conference of Computational Methods in sciences and Engineering Prize for Distinguished Career in Computational Physics and Chemistry.
  • 2006 Elected Member of the International Academy of Quantum Molecular Science,
  • 2006 Humboldt Research Award for Senior U.S. Scientists.
  • 2005 Recognized by the Institute for Scientific Information as a Highly Cited Researcher,
  • 2005-Chang Jiang Visiting Professor, Tsinghua University, Beijing
  • 1997 Annual Medal of the International Academy of Quantum Molecular Science
  • 1993- 1996 Alfred P. Sloan Research Fellow

5 most relevant publications

  • Cohen, J.; Mori-Sanchez, P.; Yang, W. T. Insights into current limitations of density functional theory. Science2008, 321, 792–794
  • Wang, M. L.; Hu, X. Q.; Beratan, D. N.; Yang, W. T. Designing molecules by optimizing potentials. J. Am. Chem. Soc., 2006 128, 3228–3232
  • X. S. Lin, X. Q. Hu, J. J. Concepcion, Z. F. Chen, S. B. Liu, T. J. Meyer, and W. T. Yang. Theoretical study of catalytic mechanism for single-site water oxidation process. Proceedings of the National Academy of Sciences of the United States of America, 2012109, 15669
  • Y. F. Yu, S. Y. Huang, Y. P. Li, S. N. Steinmann, W. T. Yang, and L. Y. Cao. Layer-dependent electrocatalysis of MoS2 for hydrogen evolution. Nano Letters, 2014, 14(2):553
  • D. Zhang, D. Peng, P. Zhang and W. T. Yang, Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation. Phys. Chem. Chem. Phys., 2015,17, 1025