Use of pseudopotentials within the floating spherical Gaussian orbital method: Calculations on methane

1976 ◽  
Vol 65 (11) ◽  
pp. 4467-4469 ◽  
Author(s):  
Sid Topiol ◽  
Arthur A. Frost ◽  
Mark A. Ratner ◽  
Jules W. Moskowitz
Keyword(s):  
Orbital Method ◽  
Gaussian Orbital

The electronic structure of polymers by the FSGO (Floating Spherical Gaussian Orbital) method

1980 ◽  
Vol 57 (1) ◽  
pp. 43-51 ◽  
Author(s):  
David R. Armstrong ◽  
John Jamieson ◽  
Peter G. Perkins
Keyword(s):  
Electronic Structure ◽  
Orbital Method ◽  
Gaussian Orbital

Description of a π-system using the floating spherical gaussian orbital method

1995 ◽  
Vol 337 (2) ◽  
pp. 155-160 ◽  
Author(s):  
A.H. Pakiari ◽  
M.H. Keshavarz
Keyword(s):  
Orbital Method ◽  
Gaussian Orbital

DENSITY FUNCTIONAL THEORY ON FLOATING SPHERICAL GAUSSIAN ORBITAL METHOD

2002 ◽  
Vol 13 (08) ◽  
pp. 1095-1103 ◽  
Author(s):  
A. H. PAKIARI ◽  
A. MOHAJERI
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Species ◽  
Stable Condition ◽  
Point Of View ◽  
Orbital Method ◽  
Functional Theory ◽  
Energy Functionals ◽  
First Time ◽  
Gaussian Orbital

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.

Preparation, Electronic Structure and Optical Properties of the Electrochromic Thin Films

2004 ◽  
Vol 9 (4) ◽  
pp. 363-372 ◽  
Author(s):  
T. Lukaszewicz ◽  
A. Ravinski ◽  
I. Makoed
Keyword(s):  
Electrochromic Device ◽  
Orbital Method ◽  
Optical Parameters ◽  
Full Potential ◽  
Electrochromic Devices ◽  
Energy Bands ◽  
Conducting Film ◽  
Recombination Probability ◽  
Transparent Conducting ◽  
Smoluchowski Equations

A new multilayer electrochromic device has been constructed according to the following pattern: glass1/ITO/WO3/gel electrolyte/BP/ITO/glass2, where ITO is a transparent conducting film made of indium and tin oxide and with the surface resistance equal 8–10 Ω/cm2 . The electrochromic devices obtained in the research are characterized by great (considerable) transmittance variation between coloration and bleaching state (25–40% at applied voltage of 1.5 to 3 V), and also high coloration efficiency (above 100 cm2 /C). Selfconsistent energy bands, dielectric permittivity and optical parameters are calculated using a full-potential linear muffin-tin orbital method. The numerical solution of the Debye-Smoluchowski equations is developed for simulating recombination probability of Li+ ions in amorphous electrolyte.

A Scale of Atomic Electronegativity Based on Floating Spherical Gaussian Orbital Approach

2021 ◽  
Vol 6 (22) ◽  
pp. 5622-5627
Author(s):  
Hiteshi Tandon ◽  
Martín Labarca ◽  
Tanmoy Chakraborty
Keyword(s):  
Gaussian Orbital
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