Abstract
In contrast to the plane-wave based full-potential ASW method the scheme presented in this chapter aims at expressing the wave function, electron density, and effective potential throughout in terms of spherical waves, i.e. of atom-centered functions. Such an approach offers the distinct advantages of being applicable to both crystalline solids and finite systems as, e.g., molecules and clusters and at the same time allowing for very high computational efficiency due to the small basis sets needed. Again, the main steps are outlined in detail. This chapter concludes with two sections on local electronic correlations as covered by the LDA+U method as well as on the calculation of electric field gradients.
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Eyert, V. (2012). The Spherical-Wave Based Full-Potential ASW Method. In: The Augmented Spherical Wave Method. Lecture Notes in Physics, vol 849. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-25864-0_5
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