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" Energy Density Functional Theory of Many-Electron Systems "
by Eugene S. Kryachko, Eduardo V. Ludeña.
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BL
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| Record Number
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772757
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b592751
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| Main Entry
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by Eugene S. Kryachko, Eduardo V. Ludeña.
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| Title & Author
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Energy Density Functional Theory of Many-Electron Systems\ by Eugene S. Kryachko, Eduardo V. Ludeña.
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| Publication Statement
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Dordrecht : Springer Netherlands, 1990
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| Series Statement
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Understanding chemical reactivity, 4.
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| Page. NO
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(XIII, 850 pages)
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| ISBN
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9400919700
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: 9789400919709
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| Contents
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1. Energy density functional theory: historical and bibliographic sketch --; 1.1. The Thomas-Fermi theory and its sequels --; 1.2. One-electron equations --; 1.3. Bibliographic sketch Monographies and books --; 2. Many-electron wavefunctions, density matrices, reduced density matrices and variational principles --; 2.1. Pure states and emsembles in quantum mechanics --; 2.2. Reduced density matrices --; 2.3. Spin structure of wavefunctions and reduced density matrices --; 2.4. Variational principle in the Schrödinger picture of quantum chemistry --; 3. The one-electron density --; 3.1. The meaning of the one-electron density --; 3.2. The one-electron density and molecular structure --; 3.3. Charge distributions and atomic charges --; 3.4. Quantum mechanics of an atomic fragment --; 3.5. Molecular structure and its relation to topologic properties of one-electron densities --; 3.5.b. Catastrophe points and their relation to the change in molecular structure --; 4. An Introduction to density functional theory from the perspective of the independent-particle model and its corrections --; 4.0. Preamble --; 4.1. The Hartree-Fock variational approach --; 4.2. The exact level --; 4.3. The kinetic energy term --; 4.4. The N-representability problem for D2 and? --; 5. The Thomas-Fermi energy density functional and its generalization --; 5.1. Formulation of the Thomas-Fermi model for atoms and ions --; 5.2. Leading quantum corrections to the Thomas-Fermi atom --; 5.3. Post Thomas-Fermi-Dirac-von Weizsaker developments in density functional theory --; 5.4. Molecular structure and molecular interactions from the perspective of the Thomas- Fermi theory and its extensions --; 6. Foundations of density functional theory --; 6.0. Preamble --; 6.1. Correspondence between ground-state one-electron densities and external potentials --; 6.2. v-representability of one-electron densities --; 6.3 N-representability of one-electron densities --; Problems --; 6.4. The second Hohenberg-Kohn theorem --; 6.5. Universal functionals for non-v-representable one-electron densities --; 6.6. Approximate method for the determination of universal functional --; 6.7. A universal functional of the reduced first-order density operator --; 7. A rigorous formulation of the variational principle in density functional theory --; 7.1. Introductory remarks --; 7.2. Explicit construction of the energy density functional --; 7.3 Reformulation of the Hohenberg-Kohn theorems --; 7.4. The spin-density functional formalism --; 7.5. Density functional theory for excited states --; 7.6 The non-adiabatic energy density functional theory --; 7.7. The concept of fractional occupation numbers in density functional theory --; 7.8. N-representability of experimentally determined densities --; 7.9. The inverse problem in density functional theory --; 8. The self-consistent field concept in density functional theory --; 8.1. Introductory comments --; 8.2. The Slater-Kohn-Sham ansatz. Self-consistent field version of exchange-only density functional theory --; 8.3. The inverse problem in the Slater-Kohn-Sham ansatz --; 8.4 The Kohn-Sham ansatz --; 9. Synopsis and future trends --; 9.1 Density functional theory: overview and interfaces --; Theory of nuclear structure --; 9.2 Concluding remarks.
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Chemistry.
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Physical organic chemistry.
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| LC Classification
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QC793.5.E62B948 1990
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| Added Entry
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Eduardo V Ludeña
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Eugene S Kryachko
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