DENSITY FUNCTIONAL THEORY ON FLOATING SPHERICAL GAUSSIAN ORBITAL METHOD

A. H. Pakiari () and A. Mohajeri
Additional contact information
A. H. Pakiari: Chemistry Department, College of Sciences, Shiraz University, Shiraz 71454, Iran
A. Mohajeri: Chemistry Department, College of Sciences, Shiraz University, Shiraz 71454, Iran

International Journal of Modern Physics C (IJMPC), 2002, vol. 13, issue 08, 1095-1103

Abstract: This research is an introduction to density functional theory (DFT), which has been designed for Floating Spherical Gaussian Orbital (FSGO) method for the first time. Our principal objective is to apply a combination of energy functionals to the FSGO densities. The functionals used are separated into exchange and correlation parts. For the exchange part the Becke exchange that includes gradient correction is used. The correlation part has been carried out using Lee, Yang and Parr gradient-corrected functional. Three goals are investigated in this research. Is it possible to apply DFT in the FSGO procedure to obtain the electronic structure of chemical species? Second, is it a stable condition, from the variational point of view, during optimization of exponents and coefficients of each Gaussian? Thirdly, when the two above questions are encouraging, are the results consistent with other results in the literature? In this research we are looking for acceptable answers to the above questions.

Keywords: DFT; FSGO (search for similar items in EconPapers)
Date: 2002
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0129183102003802
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:13:y:2002:i:08:n:s0129183102003802

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0129183102003802

Access Statistics for this article

International Journal of Modern Physics C (IJMPC) is currently edited by H. J. Herrmann

More articles in International Journal of Modern Physics C (IJMPC) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().