Energy Density Functional Theory of Many-Electron Systems

Eugene S. Kryachko, Eduardo V. Ludeña (Autoren)

Buch | Hardcover

850 Seiten

1990
Springer (Verlag)
978-0-7923-0641-2 (ISBN)

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I would like to present to a wide circle of the readers working in quantum chem- istry and solid-state physics, as ,,*ell as in other fields of many-body physics and its interfaces, this book deyoted to density functional theory written by my colleagues Eugene S. Kryachko and Eduardo Y. Ludena. Their ways to this theory are rather different although basically both of them are quantum chemical. Eugene S. Kryachko came to energy density functional theory from the theory of reduced density matrices, and Eduardo /'. Ludena dewloped earlier the concept of loges in quantum chemistry. Neyertheless, their earlier interests giw the possibility to consolidate and formulate energy density functional theory in a unified and consistent way, in my opinion. Raymond Daudel Paris ACKNOWLEDGMENTS The authors are indebted to Carl Almbladh, Victor Va. Antonchenko, John Avery, Richard F. W. Bader, Ulf /'on Barth, Jean-Louis Calais, A. John Coleman, Jens P. Dahl, Robert Donnelly, Harold Englisch, Robert 1/1. Erdahl, Oswaldo Goscinski, John E. Harriman, Gintas Kamuntavichius, Illja G. Kaplan, Jaime Keller, /'alentin Khart- siev, Toshikatsu Koga, Per-Olov Lo/ydin, T. Tung Nguyen-Dang, Ivan Zh.
Petkov, Jerome K. Percus, l/lary Beth Ruskai, John R. Sabin, Zdenek Slanina, /'ladimir Shi- rokov, l/lario V. Stoitsov, Yoram Tal, and /Vaitao Yang, who in one way or another, either through their kind support, help, discussions or valuable comments created the human and intellectual background which made this book possible.

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.

Erscheint lt. Verlag	28.2.1990
Reihe/Serie	Understanding Chemical Reactivity ; 4
Zusatzinfo	XIII, 850 p.
Verlagsort	Dordrecht
Sprache	englisch
Maße	155 x 235 mm
Themenwelt	Naturwissenschaften ► Chemie ► Physikalische Chemie
	Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik
	Naturwissenschaften ► Physik / Astronomie ► Festkörperphysik
	Naturwissenschaften ► Physik / Astronomie ► Thermodynamik
ISBN-10	0-7923-0641-4 / 0792306414
ISBN-13	978-0-7923-0641-2 / 9780792306412
Zustand	Neuware