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Density-Functional Theory of Atoms and Molecules.
This text is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of t...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Oxford :
Oxford University Press,
2015.
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| Colección: | International series of monographs on chemistry.
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| Temas: | |
| Acceso en línea: | Texto completo |
MARC
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|---|---|---|---|
| 001 | EBOOKCENTRAL_ocn969638645 | ||
| 003 | OCoLC | ||
| 005 | 20240329122006.0 | ||
| 006 | m o d | ||
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| 008 | 170121s2015 enk o 000 0 eng d | ||
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| 066 | |c (S | ||
| 020 | |a 9780195357738 | ||
| 020 | |a 0195357736 | ||
| 029 | 1 | |a AU@ |b 000065431099 | |
| 035 | |a (OCoLC)969638645 | ||
| 050 | 4 | |a QC176.8.E4.P377 1989 | |
| 082 | 0 | 4 | |a 530.4/1 |
| 049 | |a UAMI | ||
| 100 | 1 | |a Parr, Robert G. | |
| 245 | 1 | 0 | |a Density-Functional Theory of Atoms and Molecules. |
| 260 | |a Oxford : |b Oxford University Press, |c 2015. | ||
| 300 | |a 1 online resource (344 pages) | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 490 | 1 | |a International Series of Monographs on Chemistry ; |v v. 16 | |
| 588 | 0 | |a Print version record. | |
| 505 | 0 | |6 880-01 |a 1. Elementary wave mechanics; 1.1 The Schrödinger equation; 1.2 Variational principle for the ground state; 1.3 The Hartree-Fock approximation; 1.4 Correlation energy; 1.5 Electron density; 1.6 Hellmann-Feynman theorems and virial theorem; 2. Density matrices; 2.1 Description of quantum states and the Dirac notation; 2.2 Density operators; 2.3 Reduced density matrices for fermion systems; 2.4 Spinless density matrices; 2.5 Hartree-Fock theory in density-matrix form; 2.6 The N-representability of reduced density matrices; 2.7 Statistical mechanics; 3. Density-functional theory. | |
| 505 | 8 | |a 4.4 The chemical potential for a pure state and in the canonical ensemble4.5 Discussion; 5. Chemical potential derivatives; 5.1 Change from one ground state to another; 5.2 Electronegativity and electronegativity equalization; 5.3 Hardness and softness; 5.4 Reactivity index: the Fukui function; 5.5 Local softness, local hardness, and softness and hardness kernels; 6. Thomas-Fermi and related models; 6.1 The traditional TF and TFD models; 6.2 Implementation; 6.3 Three theorems in Thomas-Fermi theory; 6.4 Assessment and modification; 6.5 An alternative derivation and a Gaussian model. | |
| 505 | 8 | |a 8.2 Spin-density functionals and the local spin-density approximations8.3 Self-interaction correction; 8.4 The Hartree-Fock-Kohn-Sham method; 8.5 The exchange-correlation-energy functional via the exchange-correlation hole; 8.6 The exchange-correlation-energy functional via wave-vector analysis; 8.7 Other studies of the exchange-correlation-energy functional; 9. Extensions; 9.1 Finite-temperature Kohn-Sham theory; 9.2 Excited states; 9.3 Time-dependent systems; 9.4 Dynamic linear response; 9.5 Density-matrix-functional theory; 9.6 Nonelectronic and multicomponent systems. | |
| 500 | |a 10. Aspects of atoms and molecules. | ||
| 520 | 8 | |a This text is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The volume is intended for physicists, chemists, and advanced students in chemistry. | |
| 590 | |a ProQuest Ebook Central |b Ebook Central Academic Complete | ||
| 650 | 0 | |a Electronic structure. | |
| 650 | 0 | |a Density functionals. | |
| 650 | 0 | |a Quantum theory. | |
| 650 | 0 | |a Quantum chemistry. | |
| 650 | 4 | |a Electronic structure. | |
| 650 | 6 | |a Structure électronique. | |
| 650 | 6 | |a Fonctionnelles densité. | |
| 650 | 6 | |a Théorie quantique. | |
| 650 | 6 | |a Chimie quantique. | |
| 650 | 7 | |a Density functionals |2 fast | |
| 650 | 7 | |a Electronic structure |2 fast | |
| 650 | 7 | |a Quantum chemistry |2 fast | |
| 650 | 7 | |a Quantum theory |2 fast | |
| 700 | 1 | |a Weitao, Yang. | |
| 758 | |i has work: |a Density-functional theory of atoms and molecules (Text) |1 https://id.oclc.org/worldcat/entity/E39PCFM74GP8cTfwXVtqjF6hBK |4 https://id.oclc.org/worldcat/ontology/hasWork | ||
| 776 | 0 | 8 | |i Print version: |a Parr, Robert G. |t Density-Functional Theory of Atoms and Molecules. |d Oxford : Oxford University Press, ©2015 |
| 830 | 0 | |a International series of monographs on chemistry. | |
| 856 | 4 | 0 | |u https://ebookcentral.uam.elogim.com/lib/uam-ebooks/detail.action?docID=4702301 |z Texto completo |
| 880 | 8 | |6 505-00/(S |a 3.1 The original idea: The Thomas-Fermi model3.2 The Hohenberg-Kohn theorems; 3.3 The υ- and N-representability of an electron density; 3.4 The Levy constrained-search formulation; 3.5 Finite-temperature canonical-ensemble theory; 3.6 Finite-temperature grand-canonical-ensemble theory; 3.7 Finite-temperature ensemble theory of classical systems; 4. The chemical potential; 4.1 Chemical potential in the grand canonical ensemble at zero temperature; 4.2 Physical meaning of the chemical potential; 4.3 Detailed consideration of the grand canonical ensemble near zero temperature. | |
| 880 | 8 | |6 505-01/(S |a 6.6 The purely local model6.7 Conventional gradient correction; 6.8 The Thomas-Fermi-Dirac-Weizsacker model; 6.9 Various related considerations; 7. The Kohn-Sham method: Basic principles; 7.1 Introduction of orbitals and the Kohn-Sham equations; 7.2 Derivation of the Kohn-Sham equations; 7.3 More on the kinetic-energy functional; 7.4 Local-density and Xα approximations; 7.5 The integral formulation; 7.6 Extension to nonintegral occupation numbers and the transition-state concept; 8. The Kohn-Sham method: Elaboration; 8.1 Spin-density-functional theory. | |
| 938 | |a EBL - Ebook Library |b EBLB |n EBL4702301 | ||
| 994 | |a 92 |b IZTAP | ||