03031nam 2200613Ia 450 991013058460332120200520144314.03-642-25864-610.1007/978-3-642-25864-0(CKB)3400000000102714(SSID)ssj0000879968(PQKBManifestationID)11467971(PQKBTitleCode)TC0000879968(PQKBWorkID)10872907(PQKB)11348109(DE-He213)978-3-642-25864-0(MiAaPQ)EBC3070806(PPN)258846208(PPN)168310287(EXLCZ)99340000000010271420130107d2012 uy 0engurnn#008mamaatxtccrThe augmented spherical wave method a comprehensive treatment /Volker Eyert2nd ed.Berlin ;New York Springerc20121 online resource (XV, 379 p.)Lecture notes in physics,0075-8450 ;v.849Bibliographic Level Mode of Issuance: Monograph3-642-25863-8 Includes bibliographical references and index.Introduction -- The Standard ASW Method -- Envelope Functions and Structure Constants -- The Plane-Wave Based Full-Potential ASW Method -- The Sperical-Wave Based Full-Potential ASW Method -- Details of the Standard ASW Method -- Details of the Envelope Functions -- Details of the Full-Potential ASW Methods -- Brillouin-Zone Integration -- Further Reading -- Index.The Augmented Spherical Wave (ASW) method is one of the most powerful approaches to handle the requirements of finite basis sets in DFT calculations. 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. Due to the localized nature of the ASW basis set these properties can be easily interpreted in terms of atomic-like orbitals.   The book addresses all those who want to learn about methods for electronic structure calculations and the ASW method in particular.   This new edition has been thoroughly revised and extended. In particular, a chapter on the new, both very efficient and accurate spherical-wave based full potential ASW method has been added.Lecture notes in physics ;849.Spherical harmonicsElectronic structureDensity functionalsDifferential equations, PartialSpherical harmonics.Electronic structure.Density functionals.Differential equations, Partial.515/.53Eyert Volker508815MiAaPQMiAaPQMiAaPQBOOK9910130584603321The Augmented Spherical Wave Method1982592UNINA