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

Wu, Jingheng, et al. “Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.The Journal of Chemical Physics, vol. 147, no. 16, Oct. 2017, p. 161732. Epmc, doi:10.1063/1.5006882. Full Text

Chen, Zehua, et al. “Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.The Journal of Physical Chemistry Letters, vol. 8, no. 18, Sept. 2017, pp. 4479–85. Epmc, doi:10.1021/acs.jpclett.7b01864. Full Text

Peng, Daoling, et al. “Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals.Journal of Chemical Theory and Computation, vol. 13, no. 9, Sept. 2017, pp. 4101–12. Epmc, doi:10.1021/acs.jctc.7b00321. Full Text

Ayers, Paul, and Weitao Yang. “Robert G. Parr (1921-2017).Angewandte Chemie (International Ed. in English), vol. 56, no. 36, Aug. 2017, p. 10639. Epmc, doi:10.1002/anie.201705477. Full Text

Zhang, Du, et al. “Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation.The Journal of Physical Chemistry Letters, vol. 8, no. 14, July 2017, pp. 3223–27. Epmc, doi:10.1021/acs.jpclett.7b01275. Full Text

Li, Chen, et al. “On extending Kohn-Sham density functionals to systems with fractional number of electrons.The Journal of Chemical Physics, vol. 146, no. 21, June 2017, p. 214109. Epmc, doi:10.1063/1.4982951. Full Text

Scholl, Zackary N., et al. “Competing Pathways and Multiple Folding Nuclei in a Large Multidomain Protein, Luciferase.Biophysical Journal, vol. 112, no. 9, May 2017, pp. 1829–40. Epmc, doi:10.1016/j.bpj.2017.03.028. Full Text

Lewis, Charles A., et al. “Three Pyrimidine Decarboxylations in the Absence of a Catalyst.Biochemistry, vol. 56, no. 10, Mar. 2017, pp. 1498–503. Epmc, doi:10.1021/acs.biochem.7b00055. Full Text

Perdew, John P., et al. “Understanding band gaps of solids in generalized Kohn-Sham theory.Proceedings of the National Academy of Sciences of the United States of America, vol. 114, no. 11, Mar. 2017, pp. 2801–06. Epmc, doi:10.1073/pnas.1621352114. Full Text

Yang, Yang, et al. “Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems.The Journal of Chemical Physics, vol. 146, no. 12, Mar. 2017, p. 124104. Epmc, doi:10.1063/1.4977928. Full Text