Linearized atomic-cell orbital method for energy-band calculations

1986 ◽  
Vol 33 (12) ◽  
pp. 8027-8034 ◽  
Author(s):  
R. K. Nesbet
Keyword(s):  
Energy Band ◽  
Orbital Method ◽  
Atomic Cell

Empty-lattice test of the linearized atomic-cell orbital method for energy bands

1987 ◽  
Vol 36 (12) ◽  
pp. 6356-6360 ◽  
Author(s):  
Tjet Sun ◽  
R. K. Nesbet
Keyword(s):  
Orbital Method ◽  
Energy Bands ◽  
Atomic Cell

Effects of hydration and stacking interactions on the electronic structure of DNA models

1988 ◽  
Vol 53 (9) ◽  
pp. 1946-1952 ◽  
Author(s):  
Christopher-Maria Liegener ◽  
Rung Shen Chen ◽  
Peter Otto ◽  
Janos Ladik
Keyword(s):  
Monte Carlo ◽  
Electronic Structure ◽  
Ab Initio ◽  
Energy Band ◽  
Orbital Method ◽  
Water Molecules ◽  
Stacking Interactions ◽  
Surrounding Water ◽  
Monte Carlo Calculations ◽  
Dna Models

The energy band structures of a cytosine, adenine, and guanine stack in the presence of water have been calculated by the ab initio crystal-orbital method. The surrounding water molecules have been simulated by arrays of point charges, using for their positions the results of previous Monte-Carlo calculations of the corresponding polynucleotides. Furthermore, the effects of internucleotide interactions have been studied on the basis of calculations on base dimer stacks in comparison to the corresponding dimers and monomers.

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.

Acoustical Properties of Speech as Indicators of Depression and Suicidal Risk

2008 ◽  
Vol 4 ◽  
Author(s):  
Michael Joshua Landau
Keyword(s):  
Multiple Regression ◽  
Energy Band ◽  
Mental States ◽  
Cross Product ◽  
Female Group ◽  
Suicidal Risk ◽  
Energy Bands ◽  
Band Ratio ◽  
Acoustical Properties ◽  
Male Group

Acoustical properties of speech have been shown to be related to mental states such as remission and depression. The objective of this project was to relate the energy in frequency bands with the severity of the mental state using the Beck Depression Inventory (BDI). Recorded speech was obtained from male and female subjects with mental states of remission, depression, and suicidal risk. These subjects had recorded automated and spontaneous speech samples. Multiple regression analysis was used to relate the independent energy band ratio variables with the dependent BDI scores, and thus allow the determination of equitable BDI scores for future patients. For the male group, the square of the 3rd energy band and the cross-product of the 2nd and 3rd energy band were prominent in both the reading and interviewed groups. Therefore the equation with the 2nd lowest Akaike Information Criterion (AIC) score was chosen for the reading male group, and the 1st lowest AIC score was chosen for the interviewed male group. For the female group, the square and cross-product of the 1st and 2nd energy bands were prominent in both the reading and interviewed groups. Therefore the 2nd lowest AIC score was chosen for the reading female group, and the 1st lowest AIC score was chosen for the interviewed female group. The clinician could thus determine the patient’s mood or state of mind by comparing the estimated BDI score with the ranges of total BDI scores: remitted 0 – 20, depressed 15 – 38, suicidal 38 – 46. Keywords: speech, mental states, power spectra, multiple regression, information theoretic criterion

energy band

2000 ◽  
pp. 523-523
Author(s):  
Martin H. Weik
Keyword(s):  
Energy Band
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