Franklin

Density-Functional Theory of Atoms and Molecules.

Author/Creator:
Parr, Robert G.
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:
Loading...

Options
Location Notes Your Loan Policy

Details

Other records:
Subjects:
Electronic structure.
Form/Genre:
Electronic books.
Contents:
Intro
Contents
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
3.1 The original idea: The Thomas-Fermi model
3.2 The Hohenberg-Kohn theorems
3.3 The &
#965
- 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
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. 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.
6.6 The purely local model
6.7 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 X&
#945
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
8.2 Spin-density functionals and the local spin-density approximations
8.3 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
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 bond-charge model
10.6 Semiempirical density-functional theory
11. Miscellany
11.1 Scaling relations
11.2 A maximum-entropy approach to density-functional 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 density-functional theory
Bibliography
Author index
A
B
C
D
E
F
G
H
I
J
K
L
M
N
O
P
Q
R
S
T
V
W
X
Y
Z
Subject index
A
B
C
D
E
F
G
H
I
J
K
L
M
N
O
P
R
S
T
U
V
W
X.
Notes:
Description based on publisher supplied metadata and other sources.
Contributor:
Yang Weitao, Yang.
Other format:
Print version: Parr, Robert G. Density-Functional Theory of Atoms and Molecules
ISBN:
9780195357738
9780195092769
OCLC:
969638645