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
Phone: 
(919) 660-1562

Overview

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

York, D., and W. Yang. “The fast Fourier Poisson method for calculating Ewald sums.” The Journal of Chemical Physics, vol. 101, no. 4, Jan. 1994, pp. 3298–300. Scopus, doi:10.1063/1.467576. Full Text

Zhu, T., and W. Yang. “Structure of the ammonia dimer studied by density functional theory.” International Journal of Quantum Chemistry, vol. 49, no. 5, Jan. 1994, pp. 613–23. Scopus, doi:10.1002/qua.560490507. Full Text

Zhu, T., et al. “Examination of several exchange-correlation energy functionals by accurate self-consistent atomic calculations.” The Journal of Chemical Physics, vol. 98, no. 6, Jan. 1993, pp. 4814–21. Scopus, doi:10.1063/1.464985. Full Text

Bemish, R. J., et al. “The Ar-C2H2 intermolecular potential from high resolution spectroscopy and ab initio theory: A case for multicenter interactions.” The Journal of Chemical Physics, vol. 99, no. 11, Jan. 1993, pp. 8585–98. Scopus, doi:10.1063/1.465582. Full Text

Bemish, R. J., et al. “The Ar-C2H2 intermolecular potential from high resolution spectroscopy and ab initio theory: A case for multicenter interactions.” The Journal of Chemical Physics, vol. 99, no. 11, 1993, pp. 8585–98.

Lee, C., et al. “Nonlocal density functional calculations: Comparison of two implementation schemes.” Journal of Chemical Physics, vol. 98, no. 4, Jan. 1993, pp. 2971–74. Scopus, doi:10.1063/1.464125. Full Text

Crawford, T. D., and W. Yang. “The Hartley basis functions and transform: alternatives to plane waves and the Fourier transform.” Chemical Physics Letters, vol. 192, no. 1, Apr. 1992, pp. 45–48. Scopus, doi:10.1016/0009-2614(92)85425-A. Full Text

Yang, W. “Electron density as the basic variable: a divide-and-conquer approach to the ab initio computation of large molecules.” Journal of Molecular Structure: Theochem, vol. 255, no. C, Mar. 1992, pp. 461–79. Scopus, doi:10.1016/0166-1280(92)85024-F. Full Text

Pages