A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory:  Wavenumber-Linear Scaling Method†

2002 ◽  
Vol 106 (14) ◽  
pp. 3580-3586 ◽  
Author(s):  
Hiroshi Yoshida ◽  
Kumi Takeda ◽  
Junko Okamura ◽  
Akito Ehara ◽  
Hiroatsu Matsuura
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Linear Scaling ◽  
Scaling Method ◽  
Functional Theory ◽  
New Approach ◽  
Large Molecules

A New Approach for Calculating the Band Gap of Semiconductors within the Density Functional Method

2015 ◽  
Vol 242 ◽  
pp. 434-439 ◽  
Author(s):  
Vasilii E. Gusakov
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Localized States ◽  
Experimental Accuracy ◽  
Functional Theory ◽  
New Approach ◽  
The Density Functional Theory

Within the framework of the density functional theory, the method was developed to calculate the band gap of semiconductors. We have evaluated the band gap for a number of monoatomic and diatomic semiconductors (Sn, Ge, Si, SiC, GaN, C, BN, AlN). The method gives the band gap of almost experimental accuracy. An important point is the fact that the developed method can be used to calculate both localized states (energy deep levels of defects in crystal), and electronic properties of nanostructures.

scholarly journals Linear scaling algorithm of real-space density functional theory of electrons with correlated overlapping domains

2012 ◽  
Vol 183 (8) ◽  
pp. 1664-1673 ◽  
Author(s):  
Nobuko Ohba ◽  
Shuji Ogata ◽  
Takahisa Kouno ◽  
Tomoyuki Tamura ◽  
Ryo Kobayashi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Real Space ◽  
Linear Scaling ◽  
Functional Theory ◽  
Space Density ◽  
Overlapping Domains

Linear Scaling Constrained Density Functional Theory in CONQUEST

2011 ◽  
Vol 7 (4) ◽  
pp. 884-889 ◽  
Author(s):  
Alex M. P. Sena ◽  
Tsuyoshi Miyazaki ◽  
David R. Bowler
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Linear Scaling ◽  
Functional Theory
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