The Augmented Spherical Wave (ASW) method is one of the most powerful approaches for handling the requirements of finite basis sets in DFT calculations. While it is particularly suited for the calculation of the electronic, magnetic, and optical properties of solid-state materials, recent developments allow application, in addition, to the elastic properties and phonon spectra. The book addresses all those who want to learn about methods for electronic structure calculations and the ASW method, in particular.

Klappentext

The Augmented Spherical Wave (ASW) method is one of the powerful approaches to handle the requirement of finite basis sets in DFT calculations. It is particularly suited for the calculation of elastic properties and phonon spectra of solid-state materials. This book addresses all those who want to learn about methods for electronic structure calculations and the ASW method in particular.

Inhalt

Introduction.- The Standard ASW Method.- Envelope Functions and Structure Constants.- The Plane-Wave Based Full-Potential ASW Method.- Details of the Standard ASW Method.- Details of the Envelope Functions.- Details of the Plane-Wave Based Full-Potential ASW Method.- Brillouin Integration.- Index.