{"product_id":"methods-of-electronic-structure-calculations-isbn-9780471979753","title":"Methods of Electronic-Structure Calculations","description":"Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.Im Laufe der vergangenen 30 Jahre hat die Bedeutung von Berechnungen der elektronischen Struktur und der Eigenschaften chemischer Verbindungen ständig zugenommen. Der Autor dieses Bandes gibt hier einen interdisziplinär angelegten Überblick über dieses Grenzgebiet zwischen Chemie und Physik . Schwerpunkte bilden die zugrunde liegenden physikalischen und mathematischen Prinzipien. So lernt der Leser, unter welchen Bedingungen verschiedene methodische Ansätze auf die einzelnen Stoffklassen angewendet werden können. (09\/00) Introduction;\u003cbr\u003e Operators;\u003cbr\u003e Eigenvalues and eigen funtions;\u003cbr\u003e Factorization, time- and spin-dependence;\u003cbr\u003e Variational principle, Lagrange multipliers;\u003cbr\u003e Perturbation theory;\u003cbr\u003e Symmetry and group theory;\u003cbr\u003e The Schrödinger equation and the Born-Oppenheimer approximation;\u003cbr\u003e The Hartree, Hartree-Fock and Hartree-Fock-Roothaan methods;\u003cbr\u003e Basis Sets;\u003cbr\u003e Semiempirical methods;\u003cbr\u003e Creation and annihilation operators;\u003cbr\u003e Correlation effects;\u003cbr\u003e Where are the electrons and atoms?;\u003cbr\u003e Density functional theory;\u003cbr\u003e Some simplifications and technical details;\u003cbr\u003e Green's Function;\u003cbr\u003e Acidity and basicity, hardness and softness;\u003cbr\u003e Periodicity and band structures;\u003cbr\u003e Structure and forces;\u003cbr\u003e Vibrations;\u003cbr\u003e Electronic excitations;\u003cbr\u003e Relativistic Effects;\u003cbr\u003e Molecules and solids in electromagnetic fields;\u003cbr\u003e Impurities;\u003cbr\u003e Surface and interfaces;\u003cbr\u003e Non-periodic, extended systems;\u003cbr\u003e Phase diagrams;\u003cbr\u003e Clusters;\u003cbr\u003e Macromolecules;\u003cbr\u003e Interactions;\u003cbr\u003e Solvation;\u003cbr\u003e Relativistic effects; \u003cp\u003e\u003cb\u003eDr. Michael Springborg\u003c\/b\u003e heads up of the three groups in Physical Chemistry at the University of Saarland where the main activities concentrate on teaching and research.\u003c\/p\u003e Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method,including density-functional-and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.","brand":"Wiley","offers":[{"title":"Default Title","offer_id":47989616017637,"sku":"NP9780471979753","price":427.95,"currency_code":"USD","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/1842\/7735\/files\/9780471979753.jpg?v=1761784822","url":"https:\/\/k12savings.com\/products\/methods-of-electronic-structure-calculations-isbn-9780471979753","provider":"K12savings","version":"1.0","type":"link"}