Publications [#235128] of Weitao Yang

Journal Articles

1. Weitao Yang, Direct calculation of electron density in density-functional theory: implementation for benzene and a tetrapeptide, Phys. Rev. A., vol. 44 no. 11 (1991), pp. 7823-7826, American Physical Society (APS), ISSN 1050-2947 [doi]
   (last updated on 2026/01/16)

   Abstract:
   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.