DensityFunctional Theory of Atoms and Molecules.
 Publication:
 Oxford : Oxford University Press, Incorporated, 1994.
 Format/Description:
 Book
1 online resource (344 pages)  Series:
 International Series of Monographs on Chemistry Ser.
International Series of Monographs on Chemistry Ser. ; v.16  Status/Location:

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 Other records:
 Subjects:
 Electronic structure.
 Form/Genre:
 Electronic books.
 Contents:
 Intro
Contents
1. Elementary wave mechanics
1.1 The SchrÃ¶dinger equation
1.2 Variational principle for the ground state
1.3 The HartreeFock approximation
1.4 Correlation energy
1.5 Electron density
1.6 HellmannFeynman 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 HartreeFock theory in densitymatrix form
2.6 The Nrepresentability of reduced density matrices
2.7 Statistical mechanics
3. Densityfunctional theory
3.1 The original idea: The ThomasFermi model
3.2 The HohenbergKohn theorems
3.3 The &
#965
 and Nrepresentability of an electron density
3.4 The Levy constrainedsearch formulation
3.5 Finitetemperature canonicalensemble theory
3.6 Finitetemperature grandcanonicalensemble theory
3.7 Finitetemperature 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
4.4 The chemical potential for a pure state and in the canonical ensemble
4.5 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. ThomasFermi and related models
6.1 The traditional TF and TFD models
6.2 Implementation
6.3 Three theorems in ThomasFermi theory
6.4 Assessment and modification
6.5 An alternative derivation and a Gaussian model.
6.6 The purely local model
6.7 Conventional gradient correction
6.8 The ThomasFermiDiracWeizsacker model
6.9 Various related considerations
7. The KohnSham method: Basic principles
7.1 Introduction of orbitals and the KohnSham equations
7.2 Derivation of the KohnSham equations
7.3 More on the kineticenergy functional
7.4 Localdensity and X&
#945
approximations
7.5 The integral formulation
7.6 Extension to nonintegral occupation numbers and the transitionstate concept
8. The KohnSham method: Elaboration
8.1 Spindensityfunctional theory
8.2 Spindensity functionals and the local spindensity approximations
8.3 Selfinteraction correction
8.4 The HartreeFockKohnSham method
8.5 The exchangecorrelationenergy functional via the exchangecorrelation hole
8.6 The exchangecorrelationenergy functional via wavevector analysis
8.7 Other studies of the exchangecorrelationenergy functional
9. Extensions
9.1 Finitetemperature KohnSham theory
9.2 Excited states
9.3 Timedependent systems
9.4 Dynamic linear response
9.5 Densitymatrixfunctional theory
9.6 Nonelectronic and multicomponent systems
10. Aspects of atoms and molecules
10.1 Remarks on the problem of chemical binding
10.2 Interatomic forces
10.3 Atoms in molecules
10.4 More on the HSAB principle
10.5 Modeling the chemical bond: The bondcharge model
10.6 Semiempirical densityfunctional theory
11. Miscellany
11.1 Scaling relations
11.2 A maximumentropy approach to densityfunctional theory
11.3 Other topics
11.4 Final remarks
Appendix A: Functionals
Appendix B: Convex functions and functionals
Appendix C: Second quantization for fermions
Appendix D: The Wigner distribution function and the h semiclassical expansion.
Appendix E: The uniform electron gas
Appendix F: Tables of values of electronegativities and hardnesses
Appendix G: The review literature of densityfunctional theory
Bibliography
Author index
A
B
C
D
E
F
G
H
I
J
K
L
M
N
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Q
R
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Z
Subject index
A
B
C
D
E
F
G
H
I
J
K
L
M
N
O
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R
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T
U
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X.  Notes:
 Description based on publisher supplied metadata and other sources.
 Contributor:
 Yang Weitao, Yang.
 Other format:
 Print version: Parr, Robert G. DensityFunctional Theory of Atoms and Molecules
 ISBN:
 9780195357738
9780195092769  OCLC:
 969638645