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2.1 Introduction
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Thesis
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1.3 Outline of thesis
Contents
2. Electronic structure methods
Subsections
2.1 Introduction
2.2 The Hamiltonian
2.2.1 The Born-Oppenheimer approximation
2.3 Hartree Fock theory
2.3.0.1 Basis set expansion
2.4 Post Hartree-Fock techniques
2.4.1 Configuration interaction
2.4.2 Other methods
2.4.3 Limitations
2.5 Density functional theory
2.5.1 The Hohenberg-Kohn theorem
2.5.2 The Kohn-Sham equations
2.5.3 The local density approximation
2.5.4 Limitations
2.6 Summary
©
Paul Kent
