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| Preface | |
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| List of symbols | |
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| List of acronyms | |
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| Theory | |
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| The problem of the structure of matter | |
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| Adiabatic approximation | |
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| Classical nuclei approximation | |
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| The electronic problem | |
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| Screening: Gouy-Chapman and Debye-Huckel analysis | |
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| The pair correlation function | |
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| Many-body theory of electronic systems | |
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| Quantum many-body theory: chemical approaches | |
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| The Hartree-Fock approximation | |
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| Post-Hartree-Fock methods | |
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| Density functional theory | |
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| Thomas-Fermi theory | |
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| Modern density functional theory | |
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| Kinetic correlation: the adiabatic connection | |
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| Some observations about Kohn-Sham theory | |
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| Exchange and correlation in DFT: approximations and their performances | |
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| The local density approximation | |
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| Gradient expansions | |
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| Non-locality: the weighted density approximation | |
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| Hybrid HF-KS approaches | |
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| Exact exchange: the optimized effective potential method | |
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| Orbital-dependent correlation functionals | |
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| Van der Waals (dispersion) interactions | |
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| Green's function approach: the GW approximation | |
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| Strong correlations: LDA+U and LDA+DMFT | |
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| Summary of exchange-correlation functionals | |
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| Computational methods | |
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| Solving the electronic problem in practice | |
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| Kohn-Sham and Hartree-Fock equations | |
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| Condensed phases: Bloch's theorem and periodic boundary conditions | |
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| Atomic pseudopotentials | |
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| Pseudopotential theory | |
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| Construction of pseudopotentials | |
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| Separable form of atomic pseudopotentials | |
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| Ultrasoft pseudopotentials | |
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| Some practical aspects of pseudopotentials | |
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| Basis sets | |
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| Periodic systems | |
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| Plane waves | |
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| Other floating basis sets | |
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| Atom-centered basis sets | |
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| Mixed basis sets | |
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| Augmented basis ets | |
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| Electronic structure methods | |
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| Multiple scattering methods: the KKR approach | |
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| All-electron methods based on augmentation spheres | |
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| The pseudopotential plane wave method (PPW) | |
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| Atom-centered basis sets | |
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| Gaussian basis sets | |
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| Simplified approaches to the electronic problem | |
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| Tight-binding methods | |
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| Semiempirical approaches in quantum chemistry | |
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| Relation between tight-binding and semiempirical methods | |
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| Many-body classical potentials | |
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| Classical force fields | |
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| Hybrid QM-MM methods | |
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| Orbital-free density functional approaches | |
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| Diagonalization and electronic self-consistency | |
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| Diagonalization | |
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| Self-consistency: mixing schemes | |
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| Direct minimization of the electronic energy functional | |
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| First-principles molecular dynamics (Car-Parrinello) | |
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| Density functional molecular dynamics | |
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| The Car-Parrinello Lagrangian | |
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| The Car-Parrinello equations of motion | |
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| Orthonormalization | |
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| Pre-conditioning | |
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| Performance of CPMD | |
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| Index | |