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Part II - Computational methods
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Frontmatter
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5 - Exchange and correlation in DFT: approximations and their performances
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Index
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10 - Simplified approaches to the electronic problem
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7 - Atomic pseudopotentials
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Part I - Theory
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1 - The problem of the structure of matter
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4 - Density functional theory
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List of acronyms
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11 - Diagonalization and electronic self-consistency
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12 - First-principles molecular dynamics (Car–Parrinello)
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2 - The electronic problem
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Contents
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8 - Basis sets
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Preface
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9 - Electronic structure methods
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6 - Solving the electronic problem in practice
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3 - Quantum many-body theory: chemical approaches
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List of symbols
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