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Fashionable the present thesis, an atomistic worthy employing the density-functional theory (DFT) has been developed to study the hydrolysis process by perceptive the influences of commonly used alloying elements (zinc (Zn), calcium (Ca), aluminium (Al), and Y (Y)) and the crystallographic orientation of the dissolution surfaces (basal, prism, and pyramidal planes) connected the corrosion behavior.Author: Marjan NezafatiPublish Year: 2013
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Which is the simplest definition of DFT?
Here we have our simplest definition of DFT: A method of obtaining an approximate solution to the Shrodinger equation of a many-body system.
Which is the best optimization scheme for DFT?
We introduce a new optimization scheme to capitalize on the speed advantages of DFT, while minimizing loss of accuracy relative to the benchmark of self-consistent field theory (SCFT).
Why do we use DFT in molecular theory?
Furthermore DFT is computationally simple. For these reasons DFT has become a common tool in first-principles calculations aimed at describing – or even predicting – properties of molecular and condensed matter systems.
Why is DTFT not suitable for DSP applications?
Discrete Fourier Transform (DFT) Recall the DTFT: X(ω) = X∞ n=−∞ x(n)e−jωn. DTFT is not suitable for DSP applications because •In DSP, we are able to compute the spectrum only at specific discrete values of ω, •Any signal in any DSP application can be measured only in a finite number of points. A finite signal measured at N points: x(n) =
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