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

Lee, C., and W. Yang. “The divide‐and‐conquer density‐functional approach: Molecular internal rotation and density of states.” Journal of Chemical Physics, vol. 96, no. 3, Feb. 1992, pp. 2408–11. Scopus, doi:10.1063/1.462039. Full Text

Yang, W. “Direct calculation of electron density in density-functional theory: Implementation for benzene and a tetrapeptide.Physical Review. A, Atomic, Molecular, and Optical Physics, vol. 44, no. 11, Dec. 1991, pp. 7823–26. Epmc, doi:10.1103/physreva.44.7823. Full Text

Yang, W. “A local projection method for the linear combination of atomic orbital implementation of density-functional theory.” The Journal of Chemical Physics, vol. 94, no. 2, Jan. 1991, pp. 1208–14. Scopus, doi:10.1063/1.460028. Full Text

Yang, W. “Direct calculation of electron density in density-functional theory.” Physical Review Letters, vol. 66, no. 11, Jan. 1991, pp. 1438–41. Scopus, doi:10.1103/PhysRevLett.66.1438. Full Text

Morrison, R. C., et al. “Approximate density matrices and wigner distribution functions from density, kinetic energy density, and idempotency constraints.” International Journal of Quantum Chemistry, vol. 38, no. 6, Jan. 1990, pp. 819–30. Scopus, doi:10.1002/qua.560380605. Full Text

Yang, W., and A. C. Peet. “A method for calculating vibrational bound states: Iterative solution of the collocation equations constructed from localized basis sets.” The Journal of Chemical Physics, vol. 92, no. 1, Jan. 1990, pp. 522–26. Scopus, doi:10.1063/1.458454. Full Text

Yang, W. “Integral Formulation of Density-Functional Theory.” Advances in Quantum Chemistry, vol. 21, no. C, Jan. 1990, pp. 293–302. Scopus, doi:10.1016/S0065-3276(08)60601-2. Full Text

Peet, A. C., and W. Yang. “An adapted form of the collocation method for calculating energy levels of rotating atom-diatom complexes.” The Journal of Chemical Physics, vol. 91, no. 11, Jan. 1989, pp. 6598–612. Scopus, doi:10.1063/1.457378. Full Text

Peet, A. C., and W. Yang. “The collocation method for calculating vibrational bound states of molecular systems - with application to Ar-HCl.” The Journal of Chemical Physics, vol. 90, no. 3, Jan. 1989, pp. 1746–51. Scopus, doi:10.1063/1.456068. Full Text

Yang, W., and W. H. Miller. “Block Lanczos approach combined with matrix continued fraction for the S-matrix Kohn variational principle in quantum scattering.” The Journal of Chemical Physics, vol. 91, no. 6, Jan. 1989, pp. 3504–08. Scopus, doi:10.1063/1.456880. Full Text

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