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, J. Chem. Phys., vol. 103 no. 13 (1995), pp. 5674-5678, AIP Publishing, ISSN 0021-9606 [doi]
   (last updated on 2026/01/16)

   Abstract:
   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.