Faculty Profiles

Weitao Yang
Philip Handler Distinguished Professor of Chemistry
5310 French Family Science Center, Durham, NC 27708
(919) 660-1562
(919) 660-1605



Ph.D., University of North Carolina at Chapel Hill 1986

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

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

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

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

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

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