Publications [#235112] of Weitao Yang

Journal Articles
  1. Zhao, Q; Yang, W, Analytical energy gradients and geometry optimization in the divide-and-conquer method for large molecules, Journal of Chemical Physics, vol. 102 no. 24 (1995), pp. 9598-9603 .

    Abstract:
    Based on the divide-and-conquer method in the density-functional theory, an efficient approach is developed to compute analytically the energy gradients with respect to the nuclear coordinates. Tests performed show that both energy gradients and optimized molecular geometry converge to the corresponding results of the Kohn-Sham method when the nearest neighbor contributions are increased. © 1995 American Institute of Physics.