Methods of Electronic-Structure Calculations

Introduction;
Operators;
Eigenvalues and eigen funtions;
Factorization, time- and spin-dependence;
Variational principle, Lagrange multipliers;
Perturbation theory;
Symmetry and group theory;
The Schroedinger equation and the Born-Oppenheimer approximation;
The Hartree, Hartree-Fock and Hartree-Fock-Roothaan methods;
Basis Sets;
Semiempirical methods;
Creation and annihilation operators;
Correlation effects;
Where are the electrons and atoms?;
Density functional theory;
Some simplifications and technical details;
Green's Function;
Acidity and basicity, hardness and softness;
Periodicity and band structures;
Structure and forces;
Vibrations;
Electronic excitations;
Relativistic Effects;
Molecules and solids in electromagnetic fields;
Impurities;
Surface and interfaces;
Non-periodic, extended systems;
Phase diagrams;
Clusters;
Macromolecules;
Interactions;
Solvation;
Relativistic effects;

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• Física da Matéria Condensada (física do estado sólido e estado líquido)
• Matemática para cientistas
• Química quântica e teórica

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