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Electronic Structure and Computational Modeling
F 2016 . 2017 - 1º semestre
syllabus and bibliography Molecular orbitals. Huckel's molecular orbital method.
Linear combination of atomic orbitals (LCAO). Minimum energy principle, variational methods. Interpretation of molecular orbitals. The Hartree-Fock method. Roothan equations. The H2 molecule. Density functional theory. Khon-Sham equations. Exchange and correlation functionals. Electronic structure of atoms. Pseudopotentials. Electronic structure calculations. Electronic structure of crystals, methods using reciprocal space calculations: plane wave methods. Calculations in real space: grid methods. The tight binding method. Solution of Kohn-Sham equations using a basis set of localised functions. APW, MTO and KKR methods. LAPW and LMTO methods. Bibliography of reference Modern Quantum Chemistry, Introduction to advanced electronic structure theory, A. Szabo & N .S. Ostlund, 1996, Dover ISBN: 0486691861
Electronic Structure, Basic Theory and Practical Methods, R.M. Martin, Cambridge University Press, 2004 ISBN: 0521534402 C. Fiolhais et al. (eds.), A Primer in Density Functional Theory, Springer, 2003 ISBN: 978-3-540-37072-7
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