Publications [#235114] of Weitao Yang

Journal Articles
  1. Yang, W; Lee, T-S, A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules, The Journal of Chemical Physics, vol. 103 no. 13 (1995), pp. 5674-5678 .

    A density matrix divide-and-conquer method is proposed for electronic structure calculation of large molecules. It is based on partition of density matrix and thus applicable to both density-functional and Hartree-Fock method. Compared to the original formulation with electron density, the present method is more efficient and as accurate. © 1995 American Institute of Physics.