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140122 ||| eng |
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|a 9789400919709
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| 100 |
1 |
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|a Kryachko, Eugene S.
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| 245 |
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|a Energy Density Functional Theory of Many-Electron Systems
|h Elektronische Ressource
|c by Eugene S. Kryachko, Eduardo V. Ludeña
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| 250 |
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|a 1st ed. 1990
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| 260 |
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|a Dordrecht
|b Springer Netherlands
|c 1990, 1990
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| 300 |
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|a XIII, 850 p
|b online resource
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| 505 |
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|a 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 --
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|a 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 --
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|a 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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| 505 |
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|a 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 --
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| 653 |
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|a Atoms
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| 653 |
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|a Physical chemistry
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| 653 |
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|a Atomic, Molecular and Chemical Physics
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| 653 |
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|a Condensed Matter Physics
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| 653 |
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|a Physical Chemistry
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| 653 |
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|a Condensed matter
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| 653 |
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|a Molecules
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| 700 |
1 |
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|a Ludeña, Eduardo V.
|e [author]
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| 041 |
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7 |
|a eng
|2 ISO 639-2
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| 989 |
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|b SBA
|a Springer Book Archives -2004
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| 490 |
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|a Understanding Chemical Reactivity
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| 028 |
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|a 10.1007/978-94-009-1970-9
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| 856 |
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|u https://doi.org/10.1007/978-94-009-1970-9?nosfx=y
|x Verlag
|3 Volltext
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| 082 |
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|a 541
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