Phys. Rev. A 44, 7823–7826 (1991)Direct calculation of electron density in density-functional theory: Implementation for benzene and a tetrapeptideReceived 10 May 1991; published in the issue dated December 1991 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 URL:
http://link.aps.org/doi/10.1103/PhysRevA.44.7823
DOI:
10.1103/PhysRevA.44.7823
PACS:
31.10.+z, 31.15.+q, 71.10.+x, 71.45.-d
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.