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

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 A. C. Peet. “The collocation method for bound solutions of the Schrödinger equation.” Chemical Physics Letters, vol. 153, no. 1, Dec. 1988, pp. 98–104. Scopus, doi:10.1016/0009-2614(88)80139-8. Full Text

Yang, W. “Ab initio approach for many-electron systems without invoking orbitals: An integral formulation of density-functional theory.Physical Review. A, General Physics, vol. 38, no. 11, Dec. 1988, pp. 5494–503. Epmc, doi:10.1103/physreva.38.5494. Full Text

Yang, W. “Thermal properties of many-electron systems: An integral formulation of density-functional theory.Physical Review. A, General Physics, vol. 38, no. 11, Dec. 1988, pp. 5504–11. Epmc, doi:10.1103/physreva.38.5504. Full Text

Yang, W. “Dynamic linear response of many-electron systems: An integral formulation of density-functional theory.Physical Review. A, General Physics, vol. 38, no. 11, Dec. 1988, pp. 5512–19. Epmc, doi:10.1103/physreva.38.5512. Full Text

Lee, C., et al. “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.Physical Review. B, Condensed Matter, vol. 37, no. 2, Jan. 1988, pp. 785–89. Epmc, doi:10.1103/physrevb.37.785. Full Text

Lee, C., et al. “Local softness and chemical reactivity in the molecules CO, SCN- and H2CO.” Journal of Molecular Structure: Theochem, vol. 163, no. C, Jan. 1988, pp. 305–13. Scopus, doi:10.1016/0166-1280(88)80397-X. Full Text

Yang, W., et al. “New relation between hardness and compressibility of minerals.” Physics and Chemistry of Minerals, vol. 15, no. 2, Dec. 1987, pp. 191–95. Scopus, doi:10.1007/BF00308783. Full Text

Yang, W. “Ab initio approach for many-electron systems without invoking orbitals: An integral formulation of density-functional theory.” Physical Review Letters, vol. 59, no. 14, Jan. 1987, pp. 1569–72. Scopus, doi:10.1103/PhysRevLett.59.1569. Full Text

Wenhui, Xie, and Yang Weitao. “APPLICATION OF A SCALED PARTICLE THEORY TO POLAR SOLUTE SYSTEM AND CALCULATION OF THE SALT EFFECT CONSTANT.” Acta Physico Chimica Sinica, vol. 3, no. 03, Acta Physico-Chimica Sinica & University Chemistry Editorial Office, Peking University, 1987, pp. 258–64. Crossref, doi:10.3866/pku.whxb19870308. Full Text

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