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. “A simple O(N log N) algorithm for the rapid evaluation of particle-particle interactions.” Chemical Physics Letters, vol. 247, no. 4–6, Dec. 1995, pp. 484–90. Scopus, doi:10.1016/S0009-2614(95)01235-4. Full Text

Pérez-Jorda, J. M., and W. Yang. “An algorithm for 3D numerical integration that scales linearly with the size of the molecule.” Chemical Physics Letters, vol. 241, no. 4, July 1995, pp. 469–76. Scopus, doi:10.1016/0009-2614(95)00665-Q. Full Text

Wei, P., and W. Yang. “Structure and stability of molybdenum carbide clusters (MoC4)n (n=1 to 4) and their anions.Physical Review. B, Condensed Matter, vol. 51, no. 11, Mar. 1995, pp. 7224–30. Epmc, doi:10.1103/physrevb.51.7224. Full Text

Lee, T. S., et al. “A new definition of atomic charges based on a variational principle for the electrostatic potential energy.” The Journal of Chemical Physics, vol. 102, no. 19, Jan. 1995, pp. 7549–56. Scopus, doi:10.1063/1.469086. Full Text

Yang, W., and T. S. Lee. “A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules.” The Journal of Chemical Physics, vol. 103, no. 13, Jan. 1995, pp. 5674–78. Scopus, doi:10.1063/1.470549. Full Text

York, D. M., et al. “Toward the Accurate Modeling of DNA: The Importance of Long-Range Electrostatics.” Journal of the American Chemical Society, vol. 117, no. 17, Jan. 1995, pp. 5001–02. Scopus, doi:10.1021/ja00122a034. Full Text

Zhao, Q., and W. Yang. “Analytical energy gradients and geometry optimization in the divide-and-conquer method for large molecules.” The Journal of Chemical Physics, vol. 102, no. 24, Jan. 1995, pp. 9598–603. Scopus, doi:10.1063/1.468776. Full Text

Parr, R. G., and W. Yang. “Density-functional theory of the electronic structure of molecules.Annual Review of Physical Chemistry, vol. 46, Jan. 1995, pp. 701–28. Epmc, doi:10.1146/annurev.pc.46.100195.003413. Full Text

Lu, J. P., and W. Yang. “Shape of large single- and multiple-shell fullerenes.Physical Review. B, Condensed Matter, vol. 49, no. 16, Apr. 1994, pp. 11421–24. Epmc, doi:10.1103/physrevb.49.11421. Full Text

York, D., et al. “Density-functional calculations of the structure and stability of C240.Physical Review. B, Condensed Matter, vol. 49, no. 12, Mar. 1994, pp. 8526–28. Epmc, doi:10.1103/physrevb.49.8526. Full Text