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Electronic Structure and Computational Modeling
F
2016 . 2017  - 1º semestre
SYNOPSIS SYLLABUS TIMETABLE ASSESSMENT SPECIFICATION


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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