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

Acker, J. C., et al. “Serial in vivo observations of cerebral vasculature after treatment with a large single fraction of radiation.Radiat Res, vol. 149, no. 4, Apr. 1998, pp. 350–59.

Lewis, J. P., et al. “Quantum mechanical methods for large biomolecular systems: Applications in the study of the cytidine deaminase enzyme.” Biophysical Journal, vol. 74, no. 2, BIOPHYSICAL SOCIETY, Feb. 1998, pp. A132–A132.

Pérez-Jordá, J. M., and W. Yang. “On the scaling of multipole methods for particle-particle interactions.” Chemical Physics Letters, vol. 282, no. 1, Jan. 1998, pp. 71–78. Scopus, doi:10.1016/S0009-2614(97)01153-6. Full Text

York, D. M., et al. “Quantum mechanical treatment of biological macromolecules in solution using linear-scaling electronic structure methods.” Physical Review Letters, vol. 80, no. 22, Jan. 1998, pp. 5011–14. Scopus, doi:10.1103/PhysRevLett.80.5011. Full Text

Zhang, Y., and W. Yang. “Comment on “generalized gradient approximation made simple”.” Physical Review Letters, vol. 80, no. 4, Jan. 1998, p. 890. Scopus, doi:10.1103/PhysRevLett.80.890. Full Text

Yang, Weitao, et al. “Symposium on density functional and applications (part 1 of ii) - introduction.” Int. J. Quantum Chem., vol. 69, 1998.

Lee, T. S., and W. Yang. “Frozen density matrix approach for electronic structure calculations.” International Journal of Quantum Chemistry, vol. 69, no. 3, Jan. 1998, pp. 397–404. Scopus, doi:10.1002/(sici)1097-461x(1998)69:3<397::aid-qua17>3.0.co;2-%23. Full Text

Lee, T. S., et al. “Linear-scaling quantum mechanical calculations of biological molecules: The divide-and-conquer approach.” Computational Materials Science, vol. 12, no. 3, Jan. 1998, pp. 259–77. Scopus, doi:10.1016/S0927-0256(98)00029-9. Full Text

Zhang, Y., et al. “Describing van der Waals interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional.” Journal of Chemical Physics, vol. 107, no. 19, Nov. 1997, pp. 7921–25. Scopus, doi:10.1063/1.475105. Full Text

Pan, W., et al. “First-principles study of the structural and electronic properties of ethylene adsorption on Si(100)-(2×1) surface.” Journal of Chemical Physics, vol. 107, no. 10, Sept. 1997, pp. 3981–85. Scopus, doi:10.1063/1.474753. Full Text