Weitao Yang

Weitao Yang

Philip Handler Distinguished Professor of Chemistry

Professor of Chemistry

Professor in the Department of Physics (Secondary)

Faculty Network Member of The Energy Initiative

Office Location: 
5310 French Family Science Center, Durham, NC 27708
Front Office Address: 
Box 90346, Durham, NC 27708-0346
(919) 660-1562


Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum mechanical calculations of large systems and carrying out quantum mechanical simulations of biological systems and nanostructures. His group has developed the linear scaling methods for electronic structure calculations and more recently the QM/MM methods for simulations of chemical
reactions in enzymes.

Education & Training

  • Ph.D., University of North Carolina - Chapel Hill 1986

  • B.S., Peking University (China) 1982

Peng, Degao, et al. “Linear-response time-dependent density-functional theory with pairing fields.The Journal of Chemical Physics, vol. 140, no. 18, May 2014, p. 18A522. Epmc, doi:10.1063/1.4867540. Full Text

Yang, Weitao. “Preface: Special topic on advances in density functional theory.The Journal of Chemical Physics, vol. 140, no. 18, May 2014, p. 18A101. Epmc, doi:10.1063/1.4872309. Full Text

Chaudret, Robin, et al. “Revisiting H2O Nucleation around Au(+) and Hg(2+): The Peculiar "Pseudo-Soft" Character of the Gold Cation.Journal of Chemical Theory and Computation, vol. 10, no. 5, May 2014, pp. 1900–09. Epmc, doi:10.1021/ct4006135. Full Text

Yu, Y., et al. “Layer-dependent electrocatalysis of MoS2 for hydrogen evolution.” Nano Letters, vol. 14, no. 2, Feb. 2014, pp. 553–58. Scopus, doi:10.1021/nl403620g. Full Text

Franks, Andrew T., et al. “Characterization of a photoswitching chelator with light-modulated geometric, electronic, and metal-binding properties.Inorganic Chemistry, vol. 53, no. 3, Feb. 2014, pp. 1397–405. Epmc, doi:10.1021/ic402221x. Full Text

Yang, Yang, et al. “Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation.The Journal of Chemical Physics, vol. 139, no. 22, Dec. 2013, p. 224105. Epmc, doi:10.1063/1.4834875. Full Text

Yang, Yang, et al. “Benchmark tests and spin adaptation for the particle-particle random phase approximation.The Journal of Chemical Physics, vol. 139, no. 17, Nov. 2013, p. 174110. Epmc, doi:10.1063/1.4828728. Full Text

Jin, Yingdi, et al. “Contributions of Pauli repulsions to the energetics and physical properties computed in QM/MM methods.Journal of Computational Chemistry, vol. 34, no. 27, Oct. 2013, pp. 2380–88. Epmc, doi:10.1002/jcc.23401. Full Text

Peng, Liang, et al. “Effective preconditioning for ab initio ground state energy minimization with non-orthogonal localized molecular orbitals.Physical Chemistry Chemical Physics : Pccp, vol. 15, no. 37, Oct. 2013, pp. 15518–27. Epmc, doi:10.1039/c3cp52989d. Full Text

Zhang, Du, et al. “Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation.The Journal of Chemical Physics, vol. 139, no. 15, Oct. 2013, p. 154109. Epmc, doi:10.1063/1.4824907. Full Text