Computational quantum mechanics for materials engineers: the by Levente Vitos

By Levente Vitos

This is the single publication to hide the latest advancements in utilized quantum idea and their use in modeling fabrics homes. It describes new methods to modeling disordered alloys and specializes in these techniques that mix the most productive quantum-level theories of random alloys with the main refined numerical strategies. In doing so, it establishes a theoretical perception into the digital constitution of complicated fabrics resembling stainless steels, Hume-Rothery alloys and silicates.

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Additional info for Computational quantum mechanics for materials engineers: the EMTO method and applications

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For a reasonably high lmax (10−12), however, the partial comfor l ≤ 2lmax h ponents with l > lmax are very small. 48) is usually set to lmax . 3). In order to perform a self-consistent calculation, one constructs the electron density from the solutions of the kink cancelation equation and calculates the new effective single-electron potential. Within the EMTO formalism, this latter procedure involves two steps [47]. 1). 48), the first step is very demanding and inaccurate in the corners of the unit cell.

The insert shows the behavior near the Fermi level at 0 Ry. 21), and Si is the ith term from the Taylor expansion (see text). The Wigner−Seitz radius corresponds to Y, and v0 is the constant potential. valence states3 . In these systems, the semi-core states are located with a few Rydbergs below the Fermi level. 5 Ry below v0 and 1 Ry above v0 . Both the above problems become more pronounced in solids with a large w (w2 > 10 Bohr2 ). As an example, we consider Y with atomic number Z = 39. 8 Ry below the Fermi level.

In a self-consistent calculation, we need to know the slope matrix and its energy derivative for a set of complex energies on the energy contour enclosing those states which are considered to be the valence states. 44), and thus the energy points from the complex contour are changed. Because of this, the slope matrix has to be recalculated after each iteration. This is a very cumbersome procedure, especially if the size of the cluster used to compute S a exceeds 50−70 sites. 49). Within the Full Charge Density scheme, which will be introduced in Chapter 4, these errors show up as a loosely normalized charge density and create uncontrollable errors in the total energy.

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