Weitao Yang


Born March 31, 1961 in Chaozhou, China.

Philip Handler Professor of Chemistry, Duke University, United States of America.
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Humboldt Research Award for Senior U.S. Scientists (2006); Recognized by the Institute for Scientific Information as a Highly Cited Researcher, (2005); Elected Fellow of American Association for the Advancement of Science(2003); Elected Fellow of American Physical Society(2003); Invitation Fellowship, Japanese Society for Promotion of Science (2000); Annual Medal of the International Academy of Quantum Molecular Science (1997); Sloan Research Fellow (1993); Executive Editor, Journal of Theoretical and Computational Chemistry (2002–); Associate Editor, Communications on Mathematical Sciences (2002–2005); Advisory Editor, Theoretical Chemistry Accounts (1997–); Advisory Editorial Board, the International Journal of Quantum Chemistry (2002–); Editorial Board, The Acta Physico-Chimica Sinica(2000–); Editorial Board, The Chinese Journal of Chemical Physics (2002-).

Author of:

More than 150 scientific articles and one monograph "Density Functional Theory of Atoms and Molecules."

Important Contributions:

  • Linear Scaling Method: Linear scaling methods for electronic structure calculations by inventing the divide-and-conquer approach.
  • Development in Density Functional Theory: Development of density functional theory with the Lee–Yang–Parr correlation functional; The book with Parr, Density-Functional Theory of Atoms and Molecules, contributing to the establishment of density functional theory as a recognized sound theoretical method; The invention of the Fukui Function and local softness for the theory of chemical reactivity; The understanding and the correction of self-interaction error.
  • Development of ab initio QM/MM methods and applications to enzyme reactions: The design of the pseudobond QM/MM interface and QM/MM-FE method combining quantum chemistry with statistical mechanics for calculating free energies of enzymatic reactions.