Document Type

Article

Publication Date

2006

Abstract

In quantal density functional theory (Q-DFT), the mapping from either a ground or excited state of the interacting system to one of noninteracting fermions with equivalent density is such that the state of the latter model S system is arbitrary. Thus, in principle, there are an infinite number of local (multiplicative) effective potential energy functions that can reproduce the density of the interacting system. In the present work, we note that there is also an arbitrariness in the wave function of the model fermions when the S system is constructed in an excited state. Different wave functions lead to the same density. As the principal requirement of the model system is met, viz. to reproduce the interacting system density, these wave functions are all equally valid representations, irrespective of whether they are eigenfunctions of various symmetry operators. However, the corresponding nonlocal properties such as the Fermi and Coulomb hole charge distributions, and the resulting Pauli and Coulomb energies, will differ. This wave function arbitrariness within Q-DFT is demonstrated via the exactly solvable Hooke's atom. Finally, Q-DFT and Kohn–Sham DFT are contrasted with regard to the state and wave function arbitrariness of the model S system.

DOI

10.1002/qua.21150


Share

COinS
 
 

To view the content in your browser, please download Adobe Reader or, alternately,
you may Download the file to your hard drive.

NOTE: The latest versions of Adobe Reader do not support viewing PDF files within Firefox on Mac OS and if you are using a modern (Intel) Mac, there is no official plugin for viewing PDF files within the browser window.