पीएचवाई621ए - सामग्री की इलेक्ट्रॉनिक संरचना

One electron model, Born Oppenheimer approximation, Hartree & Hartree Fock approximation, density functional theory, local density approximation, beyond LDA. Electrons in periodic solids, Bloch's theorem, nearly free electron model, energy bands, Fermi surface, The tight binding method, APW method, OPW method, pseudo-potential method, KKR method, LMTO method, the full potential methods. Applications to different types of solids; electron in disordered solids, mean field theories, coherent potential approximation, KKRCPA. Applications of KKRCPA, tight binding molecular dynamics, applications to clusters and solids, Car Parinello methods and its applications to clusters and amorphous semiconductors, applications of electronic structure methods to materials design.