Full-potential electronic structure method: energy and force calculations with density functional and dynamical mean field theory

This book covers the theory of electronic structure of materials, with special emphasis on the usage of linear muffin-tin orbitals. Methodological aspects are given in detail as are examples of the method when applied to various materials. Different exchange and correlation functionals are described and how they are implemented within the basis of linear muffin-tin orbitals. Functionalscovered are the local spin density approximation, generalised gradient approximation, self-interaction correction and dynamical mean field theory. Summarizes the current state of the art in total energy and force calculations Gives detailed explanations on applying density functional theory to these problems Reference to researchers and graduate students INDICE: Introduction to electronic structure theory.- Density functional theory and the Kohn-Sham equation.- Symmetry aspects of the crystal wavefunction.- The RSPt method.- Obtaining and using the FP-LMTO method from the RSPt web-page.- Applications and examples.- Future and outlook.

• ISBN: 978-3-642-15143-9
• Editorial: Springer
• Encuadernacion: Cartoné
• Páginas: 200
• Fecha Publicación: 01/12/2010
• Nº Volúmenes: 1
• Idioma: Inglés