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

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-#. 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. 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.

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

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