Density-functional theory of atoms and molecules:
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
New York
Oxford University Press
1994
|
| Edition: | First issued as paperback |
| Series: | The international series of monographs on chemistry
16 |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | IX, 333 Seiten Illustrationen |
| ISBN: | 9780195092769 0195042794 0195092767 |
Staff View
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| 245 | 1 | 0 | |a Density-functional theory of atoms and molecules |c Robert G. Parr and Weitao Yang |
| 250 | |a First issued as paperback | ||
| 264 | 1 | |a New York |b Oxford University Press |c 1994 | |
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Record in the Search Index
| _version_ | 1804126799626502144 |
|---|---|
| adam_text | CONTENTS
1.
Elementary wave mechanics
3
1.1
The
Schrödinger
equation
3
1.2
Variational principle for the ground state
5
1.3
The Hartree-Fock approximation
7
1.4
Correlation energy
13
1.5
Electron density
14
1.6
Hellmann-Feynman theorems and virial theorem
16
2.
Density matrices
20
2.1
Description of quantum states and the Dirac notation
20
2.2
Density operators
24
2.3
Reduced density matrices for fermion systems
27
2.4
Spinless
density matrices
32
2.5
Hartree-Fock theory in density-matrix form
35
2.6
The iV-representability of reduced density matrices
40
2.7
Statistical mechanics
44
3.
Density-functional theory
47
3.1
The original idea: The Thomas-Fermi model
47
3.2
The Hohenberg-Kohn theorems
51
3.3
The v- and N-representability of an electron density
53
3.4
The Levy constrained-search formulation
56
3.5
Finite-temperature canonical-ensemble theory
60
3.6
Finite-temperature grand-canonical-ensemble theory
64
3.7
Finite-temperature ensemble theory of classical systems
66
4.
The chemical potential
70
4.1
Chemical potential in the grand canonical ensemble at
zero temperature
70
4.2
Physical meaning of the chemical potential
74
4.3
Detailed consideration of the grand canonical ensemble
near zero temperature
75
4.4
The chemical potential for a pure state and in the
canonical ensemble
81
4.5
Discussion
84
viii CONTENTS
5.
Chemical
potential
derivatives 87
5.1
Change from one ground state to another
87
5.2
Electronegativity and electronegativity equalization
90
5.3
Hardness and softness
95
5.4
Reactivity index: the Fukui function
99
5.5
Local softness, local hardness, and softness and hardness
kernels
101
6.
Thomas-Fermi and related models
105
6.1
The traditional TF and TFD models
105
6.2
Implementation
110
6.3
Three theorems in Thomas-Fermi theory
114
6.4
Assessment and modification
116
6.5
An alternative derivation and a Gaussian model
118
6.6
The purely local model
123
6.7
Conventional gradient correction
127
6.8
The
Thomas-Fermi-Dirac-Weizsäcker
model
132
6.9
Various related considerations
136
7.
The Kohn-Sham method: Basic principles
142
7.1
Introduction of
orbitais
and the Kohn-Sham equations
142
7.2
Derivation of the Kohn-Sham equations
145
7.3
More on the kinetic-energy functional
149
7.4
Local-density and Xa approximations
152
7.5
The integral formulation
157
7.6
Extension to nonintegral occupation numbers and the
transition-state concept
163
8.
The Kohn-Sham method: Elaboration
169
8.1
Spin-de nsity-functional theory
169
8.2
Spin-density functional and the local spin-density
approximations
174
8.3
Self-interaction correction
180
8.4
The Hartree-Fock-Kohn-Sham method
183
8.5
The exchange-correlation-energy functional via the
exchange-correlation hole
186
8.6
The exchange-correlation-energy functional via wave-
vector analysis
194
8.7
Other studies of the exchange-correlation-energy
functional
197
9.
Extensions
201
9.1
Finite-temperature Kohn-Sham theory
201
9.2
Excited states
204
CONTENTS
ІХ
9.3
Time-dependent systems
208
9.4
Dynamic linear response
210
9.5
Density-matrix-functional theory
213
9.6
Nonelectronic and multicomponent systems
215
10.
Aspects of atoms and molecules
218
10.1
Remarks on the problem of chemical binding
218
10.2
Interatomic forces
219
10.3
Atoms in molecules
221
10.4
More on the HSAB principle
224
10.5
Modeling the chemical bond: The bond-charge model
229
10.6
Semiempirical density-functional theory
234
11.
Miscellany
237
11.1
Scaling relations
237
11.2
A maximum-entropy approach to density-functional
theory
239
11.3
Other topics
243
11.4
Final remarks
244
Appendix A Functionals
246
Appendix
В
Convex functions and functionals
255
Appendix
С
Second quantization for
fermions
259
Appendix
D
The Wigner distribution function and the
ћ
semiclassical expansion
265
Appendix
E
The uniform electron gas
271
Appendix
F
Tables of values of electronegativities and hardnesses
276
Appendix
G
The review literature of density-functional theory
281
Bibliography
285
Author index
319
Subject index
325
|
| any_adam_object | 1 |
| author | Parr, Robert G. 1921-2017 Yang, Weitao |
| author_GND | (DE-588)133823946 |
| author_facet | Parr, Robert G. 1921-2017 Yang, Weitao |
| author_role | aut aut |
| author_sort | Parr, Robert G. 1921-2017 |
| author_variant | r g p rg rgp w y wy |
| building | Verbundindex |
| bvnumber | BV012182821 |
| classification_rvk | VE 5650 UL 3000 UM 1200 UN 1555 VC 6100 |
| classification_tum | PHY 501f |
| ctrlnum | (OCoLC)441774161 (DE-599)BVBBV012182821 |
| discipline | Chemie / Pharmazie Physik |
| edition | First issued as paperback |
| format | Book |
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| id | DE-604.BV012182821 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T18:23:12Z |
| institution | BVB |
| isbn | 9780195092769 0195042794 0195092767 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-008255979 |
| oclc_num | 441774161 |
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| physical | IX, 333 Seiten Illustrationen |
| publishDate | 1994 |
| publishDateSearch | 1994 |
| publishDateSort | 1994 |
| publisher | Oxford University Press |
| record_format | marc |
| series | The international series of monographs on chemistry |
| series2 | The international series of monographs on chemistry |
| spelling | Parr, Robert G. 1921-2017 Verfasser (DE-588)133823946 aut Density-functional theory of atoms and molecules Robert G. Parr and Weitao Yang First issued as paperback New York Oxford University Press 1994 IX, 333 Seiten Illustrationen txt rdacontent n rdamedia nc rdacarrier The international series of monographs on chemistry 16 Quantentheorie Density functionals Electronic structure Quantum theory Dichtefunktional (DE-588)4299394-5 gnd rswk-swf Quantentheorie (DE-588)4047992-4 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf Elektronenstruktur (DE-588)4129531-6 gnd rswk-swf Molekül (DE-588)4039972-2 gnd rswk-swf Atom (DE-588)4003412-4 gnd rswk-swf Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Dichtefunktional (DE-588)4299394-5 s Atom (DE-588)4003412-4 s DE-604 Molekül (DE-588)4039972-2 s Quantentheorie (DE-588)4047992-4 s 1\p DE-604 Quantenchemie (DE-588)4047979-1 s 2\p DE-604 Dichtefunktionalformalismus (DE-588)4258514-4 s 3\p DE-604 Elektronenstruktur (DE-588)4129531-6 s 4\p DE-604 Yang, Weitao Verfasser aut The international series of monographs on chemistry 16 (DE-604)BV000005251 16 Digitalisierung UB Regensburg application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008255979&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 2\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 3\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 4\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Parr, Robert G. 1921-2017 Yang, Weitao Density-functional theory of atoms and molecules The international series of monographs on chemistry Quantentheorie Density functionals Electronic structure Quantum theory Dichtefunktional (DE-588)4299394-5 gnd Quantentheorie (DE-588)4047992-4 gnd Quantenchemie (DE-588)4047979-1 gnd Elektronenstruktur (DE-588)4129531-6 gnd Molekül (DE-588)4039972-2 gnd Atom (DE-588)4003412-4 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd |
| subject_GND | (DE-588)4299394-5 (DE-588)4047992-4 (DE-588)4047979-1 (DE-588)4129531-6 (DE-588)4039972-2 (DE-588)4003412-4 (DE-588)4258514-4 |
| title | Density-functional theory of atoms and molecules |
| title_auth | Density-functional theory of atoms and molecules |
| title_exact_search | Density-functional theory of atoms and molecules |
| title_full | Density-functional theory of atoms and molecules Robert G. Parr and Weitao Yang |
| title_fullStr | Density-functional theory of atoms and molecules Robert G. Parr and Weitao Yang |
| title_full_unstemmed | Density-functional theory of atoms and molecules Robert G. Parr and Weitao Yang |
| title_short | Density-functional theory of atoms and molecules |
| title_sort | density functional theory of atoms and molecules |
| topic | Quantentheorie Density functionals Electronic structure Quantum theory Dichtefunktional (DE-588)4299394-5 gnd Quantentheorie (DE-588)4047992-4 gnd Quantenchemie (DE-588)4047979-1 gnd Elektronenstruktur (DE-588)4129531-6 gnd Molekül (DE-588)4039972-2 gnd Atom (DE-588)4003412-4 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd |
| topic_facet | Quantentheorie Density functionals Electronic structure Quantum theory Dichtefunktional Quantenchemie Elektronenstruktur Molekül Atom Dichtefunktionalformalismus |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008255979&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV000005251 |
| work_keys_str_mv | AT parrrobertg densityfunctionaltheoryofatomsandmolecules AT yangweitao densityfunctionaltheoryofatomsandmolecules |