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

Pérez-Jordá, J. M., and W. Yang. “Fast evaluation of the Coulomb energy for electron densities.” Journal of Chemical Physics, vol. 107, no. 4, July 1997, pp. 1218–26. Scopus, doi:10.1063/1.474466. Full Text

Zhu, Tianhai, et al. “Divide-and-conquer calculations for clean surfaces and surface adsorption.” Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 96, no. 1, Springer Science and Business Media LLC, Apr. 1997, pp. 2–6. Crossref, doi:10.1007/s002140050195. Full Text

Yang, W. “Absolute-energy-minimum principles for linear-scaling electronic-structure calculations.” Physical Review B  Condensed Matter and Materials Physics, vol. 56, no. 15, Jan. 1997, pp. 9294–97. Scopus, doi:10.1103/PhysRevB.56.9294. Full Text

York, D. M., et al. “Parameterization and efficient implementation of a solvent model for linear-scaling semiempirical quantum mechanical calculations of biological macromolecules.” Chemical Physics Letters, vol. 263, no. 1–2, Dec. 1996, pp. 297–304. Scopus, doi:10.1016/S0009-2614(96)01198-0. Full Text

York, D. M., et al. “Quantum mechanical study of aqueous polarization effects on biological macromolecules.” Journal of the American Chemical Society, vol. 118, no. 44, Nov. 1996, pp. 10940–41. Scopus, doi:10.1021/ja961937w. Full Text

Lee, T. S., et al. “Linear-scaling semiempirical quantum calculations for macromolecules.” Journal of Chemical Physics, vol. 105, no. 7, Aug. 1996, pp. 2744–50. Scopus, doi:10.1063/1.472136. Full Text

Ni, H., et al. “Density-functional study of the geometries, stabilities, and bond energies of group III-V (13-15) four-membered-ring compounds.” Journal of the American Chemical Society, vol. 118, no. 24, June 1996, pp. 5732–36. Scopus, doi:10.1021/ja951706+. Full Text

Pérez-Jordá, J. M., and W. Yang. “A concise redefinition of the solid spherical harmonics and its use in fast multipole methods.” Journal of Chemical Physics, vol. 104, no. 20, May 1996, pp. 8003–06. Scopus, doi:10.1063/1.471517. Full Text

Zhu, T., et al. “Structure of solid-state systems from embedded-cluster calculations: A divide-and-conquer approach.Physical Review. B, Condensed Matter, vol. 53, no. 19, May 1996, pp. 12713–24. Epmc, doi:10.1103/physrevb.53.12713. Full Text

York, D. M., and W. Yang. “A chemical potential equalization method for molecular simulations.” Journal of Chemical Physics, vol. 104, no. 1, Jan. 1996, pp. 159–72. Scopus, doi:10.1063/1.470886. Full Text