scholarly journals Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems

2018 ◽  
Vol 97 (3) ◽  
Author(s):  
Yuzhi Zhou ◽  
Han Wang ◽  
Yu Liu ◽  
Xingyu Gao ◽  
Haifeng Song
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
The Self ◽  
Functional Theory ◽  
Inhomogeneous Systems ◽  
Self Consistent

Mechanistical investigation on the self-enhanced photocatalytic activity of CuO/Cu2O hybrid nanostructures by density functional theory calculations

2016 ◽  
Vol 18 (40) ◽  
pp. 27967-27975 ◽  
Author(s):  
Feiyu Diao ◽  
FengHui Tian ◽  
Wenshuang Liang ◽  
Honglei Feng ◽  
Yiqian Wang
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Hybrid System ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Hybrid Nanostructures ◽  
The Self ◽  
Functional Theory ◽  
Photocatalytic Mechanism

The photocatalytic mechanism of a Cu2O/CuO hybrid system is investigated by density functional theory calculations.

Embedded atom model for the liquid U–10Zr alloy based on density functional theory calculations

RSC Advances ◽  
2015 ◽  
Vol 5 (76) ◽  
pp. 61495-61501 ◽  
Author(s):  
Ning Wang ◽  
Tao Jiang ◽  
Yanqiu Yang ◽  
Jie Tian ◽  
Sheng Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Correlation Coefficient ◽  
Linear Correlation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
The Self ◽  
Activation Process ◽  
Functional Theory ◽  
Self Diffusion ◽  
Embedded Atom

The self-diffusion in liquid U–10Zr alloy obeyed the Arrhenius activation process; the linear correlation coefficient was about 0.98.

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