Publications [#235128] of Weitao Yang

Journal Articles
  1. 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 (1991), pp. 7823-7826 [doi] .

    A recently developed approach for the direct calculation of electron density is implemented for polyatomic molecules: benzene and a tetrapeptide with four glycine residues. The method uses the density as the basic variable, divides a system into subsystems, and determines the density for each subsystem. It is found that the method is capable of describing the electronic structure with accuracy comparable to the Kohn-Sham method. This substantiates the hope for ab initio calculations of large systems beyond the reach of conventional methods. © 1991 The American Physical Society.