Electron correlations in molecules and solids:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | German |
| Veröffentlicht: |
Berlin [u.a.]
Springer
1995
|
| Ausgabe: | 3. enlarged ed. |
| Schriftenreihe: | Springer series in solid state sciences
100 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XIV, 480 S. Ill., graph. Darst. |
| ISBN: | 3540593640 |
Internformat
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| 245 | 1 | 0 | |a Electron correlations in molecules and solids |c Peter Fulde |
| 250 | |a 3. enlarged ed. | ||
| 264 | 1 | |a Berlin [u.a.] |b Springer |c 1995 | |
| 300 | |a XIV, 480 S. |b Ill., graph. Darst. | ||
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Datensatz im Suchindex
| _version_ | 1804124770082488320 |
|---|---|
| adam_text | Contents
1.
Introduction
............................................... 1
2.
The Independent-Electron Approximation
...................... 5
2.1
Starting Hamiltonian
................................... 6
2.2
Basis Functions and Basis Sets
........................... 8
2.3
Self-Consistent Field Approximation
...................... 10
2.4
Simplified SCF Calculational Schemes
..................... 18
2.4.1
Semi-empirical SCF Methods
....................... 18
2.4.2
Pseudopotentials
.................................. 21
2.5
Koopmans Theorem
................................... 24
2.6
Homogeneous Electron Gas
............................. 25
2.7
Local Exchange Potential
-
The Xx Method
................ 32
2.8
Shortcomings of the Independent-Electron Approximation
... 33
2.9
Unrestricted SCF Approximation
......................... 36
3.
Density Functional Theory
.................................. 39
3.1
Thomas-Fermi Method
................................. 40
3.2
Hohenberg-Kohn-Sham Theory
.......................... 41
3.3
Local-Density Approximation
............................ 44
3.4
Results for Atoms, Molecules, and Solids
................... 49
3.5
Extensions and Limitations
.............................. 52
4.
Quantum-Chemical Approach to Electron Correlations
........... 61
4.1
Configuration Interactions
............................... 63
4.1.1
Local and Localized
Orbitals........................ 66
4.1.2
Selection of Double Substitutions
.................... 68
4.1.3
Multireference
CI
................................. 75
4.2
Many-Body Perturbation Theory
......................... 76
5.
Cumulants,
Partitioning, and Projections
....................... 81
5.1
Cumulant
Representation
............................... 82
5.1.1
Ground-State Energy
.............................. 83
5.1.2
Perturbation Expansion
............................ 87
5.2
Projection and Partitioning Techniques
.................... 88
5.2.1
Coupled-Electron-Pair Approximations
............... 90
5.2.2
Projections Based on Local Operators
................ 93
{ Contents
5.2.3
Method of Increments
.............................. 94
5.3
Coupled-Cluster Method
................................ 96
5.4
Comparison with Various Trial Wavefunctions
............. 100
5.5
Simplified Correlation Calculations
....................... 103
6.
Excited States
............................................. 107
6.1
CI
Calculations and Basis Set Requirements
................ 108
6.2
Excitation Energies in Terms of
Cumulants
................. 110
6.3
Green s Function Method
............................... 112
6.3.1
Perturbation Expansions
........................... 117
6.3.2
The Projection Method
............................ 122
6.4
Local Operators
....................................... 126
7.
Finite-Temperature Techniques
............................... 129
7.1
Approximations for Thermodynamic Quantities
............ 130
7.1.1
Temperature Green s Function
...................... 133
7.1.2
The Projection Method for
Τ φ
0 .................... 135
7.2
Functional-Integral Method
............................. 138
7.2.1
Static Approximation
.............................. 140
7.3
Monte Carlo Methods
.................................. 143
7.3.1
Sampling Techniques
.............................. 144
7.3.2
Ground-State Energy
.............................. 146
8.
Correlations in Atoms and Molecules
.......................... 151
8.1
Atoms
................................................ 152
8.2
Hydrocarbon Molecules
................................. 156
8.2.1
Analytic Expressions
for Correlation-Energy Contributions
................ 159
8.2.2
Simplified Correlation Calculations
.................. 161
8.3
Molecules Consisting of First-Row Atoms
.................. 170
8.4
Strength of Correlations in Different Bonds
................ 173
8.5
Polymers
............................................. 177
8.5.1
Polyethylene
...................................... 177
8.5.2
Polyacetylene
..................................... 178
8.6
Photoionization Spectra
................................. 183
9.
Semiconductors and Insulators
............................... 189
9.1
Ground-State Correlations
.............................. 190
9.1.1
Semi-empirical Correlation Calculations
.............. 190
9.1.2 Ab Initio
Calculations
.............................. 197
9.2
Excited States
......................................... 202
9.2.1
Role of Nonlocal Exchange
......................... 204
9.2.2
The Energy Gap Problem
.......................... 207
9.2.3
Hedin s GW Approximation
........................ 215
Contents
XI
10.
Homogeneous Metallic Systems
............................... 223
10.1
Fermi-Liquid Approach
................................ 224
10.2
Charge Screening and the Random-Phase Approximation
___ 233
10.3
Spin Fluctuations
...................................... 242
11.
Transition Metals
.......................................... 253
11.1
Correlated Ground State
............................... 254
11.2
Excited States
......................................... 262
11.3
Finite Temperatures
................................... 266
11.3.1
Single-Site Approximation
........................ 271
11.3.2
Two-Sites Approximation
......................... 277
11.3.3
Beyond the Static Approximation
.................. 278
12.
Strongly Correlated Electrons
................................ 281
12.1
Molecules
............................................ 284
12.2
Anderson Hamiltonian
................................. 288
12.2.1
Calculation of the Ground-State Energy
............. 290
12.2.2
Excited States
................................... 295
12.2.3
Noncrossing Approximation
....................... 296
12.3
Effective Exchange Hamiltonian
......................... 302
12.3.1
Schrieffer-Wolff Transformation
................... 302
12.3.2
Kondo Divergency
............................... 304
12.3.3
Fermi-Liquid Description
......................... 308
12.4
Magnetic Impurity in a Lattice
of Strongly Correlated Electrons
......................... 311
12.5
Hubbard Hamiltonian
.................................. 314
12.5.1
Ground-State: Gutzwiller s Wavefunction
and Spin-Density Wave State
...................... 314
12.5.2
Excitation Spectrum
............................. 323
12.5.3
The Limits of One Dimension
and Infinite Dimensions
.......................... 329
12.6
The
í
-
J
Model
...................................... 334
12.7
Slave Bosons in the Mean-Field Approximation
............ 341
12.8
Kanamori s i-Matrix Approach
.......................... 343
13.
Heavy-Fermion Systems
..................................... 347
13.1
The Fermi Surface and Quasiparticle Excitations
........... 351
13.1.1
Large Versus Small Fermi Surface
.................. 356
13.2
Model Hamiltonian and Slave Bosons
.................... 359
13.3
Application of the Noncrossing Approximation
............ 365
13.4
Variational Wavefunctions
.............................. 368
13.5
Quasiparticle Interactions
............................... 370
13.6
Quasiparticle-Phonon Interactions
Based on Strong Correlations
........................... 373
XII Contents
14.
Superconductivity and the
High-7,.
Materials
.................... 377
14.1
The Superconducting State
............................. 378
14.1.1
Pair States
..................................... 381
14.1.2
BCS Ground State
............................... 386
14.1.3
Pair Breaking
................................... 390
14.2
Electronic Properties of the High-Tc Materials
............. 394
14.2.1
Electronic Excitations in the
Cu
-О
Planes
.......... 399
14.2.2
Calculation of the Spectral Weight
by Projection Techniques
......................... 402
14.2.3
Size of the Fermi Surface
......................... 405
14.3
Other Properties of the Cuprates
......................... 408
14.3.1
Loss of Antiferromagnetic Order
................... 409
14.3.2
Optical Conductivity
............................. 410
14.3.3
Magnetic Response
.............................. 414
14.4
Heavy
Fermions
in Nd2_xCexCuO4
...................... 417
Appendix
..................................................... 423
A. Relation Between
E^Cp]
and the Pair Distribution Function
.. 423
B. Derivation of Several Relations Involving
Cumulants
........ 424
C.
Projection Method of Mori and
Zwanzig................... 426
D.
Cross-Over from Weak to Strong Correlations
.............. 428
E. Derivation of a General Form for
|Ω)
...................... 431
F.
Hund s Rule Correlations
................................ 432
G. Cumulant
Representation of Expectation Values
and Correlation Functions
............................... 436
H. Diagrammatic Representation of Certain Expectation Values
.. 439
I. Derivation of the Quasiparticle Equation
................... 442
J. Coherent-Potential Approximation
........................ 444
K. Derivation of the NCA Equations
......................... 447
L. Ground-State Energy of
a
Heisenberg Antiferromagnet
on a Square Lattice
..................................... 449
M. The Lanczos Method
................................... 453
References
................................................... 455
Subject Index
................................................. 469
|
| any_adam_object | 1 |
| author | Fulde, Peter 1936-2024 |
| author_GND | (DE-588)133937097 |
| author_facet | Fulde, Peter 1936-2024 |
| author_role | aut |
| author_sort | Fulde, Peter 1936-2024 |
| author_variant | p f pf |
| building | Verbundindex |
| bvnumber | BV010347150 |
| callnumber-first | Q - Science |
| callnumber-label | QD462 |
| callnumber-raw | QD462 |
| callnumber-search | QD462 |
| callnumber-sort | QD 3462 |
| callnumber-subject | QD - Chemistry |
| classification_rvk | UM 1200 UP 3600 |
| classification_tum | PHY 660f CHE 194f CHE 150f PHY 501f |
| ctrlnum | (OCoLC)32468724 (DE-599)BVBBV010347150 |
| dewey-full | 541.2/8 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541.2/8 |
| dewey-search | 541.2/8 |
| dewey-sort | 3541.2 18 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik Chemie |
| edition | 3. enlarged ed. |
| format | Book |
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| id | DE-604.BV010347150 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T17:50:56Z |
| institution | BVB |
| isbn | 3540593640 |
| language | German |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-006887793 |
| oclc_num | 32468724 |
| open_access_boolean | |
| owner | DE-20 DE-384 DE-355 DE-BY-UBR DE-29T DE-91G DE-BY-TUM DE-19 DE-BY-UBM DE-188 |
| owner_facet | DE-20 DE-384 DE-355 DE-BY-UBR DE-29T DE-91G DE-BY-TUM DE-19 DE-BY-UBM DE-188 |
| physical | XIV, 480 S. Ill., graph. Darst. |
| publishDate | 1995 |
| publishDateSearch | 1995 |
| publishDateSort | 1995 |
| publisher | Springer |
| record_format | marc |
| series | Springer series in solid state sciences |
| series2 | Springer series in solid state sciences |
| spelling | Fulde, Peter 1936-2024 Verfasser (DE-588)133937097 aut Electron correlations in molecules and solids Peter Fulde 3. enlarged ed. Berlin [u.a.] Springer 1995 XIV, 480 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Springer series in solid state sciences 100 Elektroncorrelatie gtt Fysische chemie gtt Kwantumchemie gtt Quantum chemistry Solid state chemistry Festkörper (DE-588)4016918-2 gnd rswk-swf Schwere-Fermionen-System (DE-588)4252866-5 gnd rswk-swf Halbleiter (DE-588)4022993-2 gnd rswk-swf Elektron (DE-588)4125978-6 gnd rswk-swf Hochtemperatursupraleiter (DE-588)4220922-5 gnd rswk-swf Übergangsmetall (DE-588)4078494-0 gnd rswk-swf Molekül (DE-588)4039972-2 gnd rswk-swf Elektronenkorrelation (DE-588)4210527-4 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf Molekül (DE-588)4039972-2 s Elektronenkorrelation (DE-588)4210527-4 s DE-604 Schwere-Fermionen-System (DE-588)4252866-5 s Übergangsmetall (DE-588)4078494-0 s Halbleiter (DE-588)4022993-2 s Hochtemperatursupraleiter (DE-588)4220922-5 s Festkörper (DE-588)4016918-2 s Quantenchemie (DE-588)4047979-1 s 1\p DE-604 Elektron (DE-588)4125978-6 s 2\p DE-604 3\p DE-604 4\p DE-604 Springer series in solid state sciences 100 (DE-604)BV000016582 100 Digitalisierung UB Regensburg application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006887793&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 | Fulde, Peter 1936-2024 Electron correlations in molecules and solids Springer series in solid state sciences Elektroncorrelatie gtt Fysische chemie gtt Kwantumchemie gtt Quantum chemistry Solid state chemistry Festkörper (DE-588)4016918-2 gnd Schwere-Fermionen-System (DE-588)4252866-5 gnd Halbleiter (DE-588)4022993-2 gnd Elektron (DE-588)4125978-6 gnd Hochtemperatursupraleiter (DE-588)4220922-5 gnd Übergangsmetall (DE-588)4078494-0 gnd Molekül (DE-588)4039972-2 gnd Elektronenkorrelation (DE-588)4210527-4 gnd Quantenchemie (DE-588)4047979-1 gnd |
| subject_GND | (DE-588)4016918-2 (DE-588)4252866-5 (DE-588)4022993-2 (DE-588)4125978-6 (DE-588)4220922-5 (DE-588)4078494-0 (DE-588)4039972-2 (DE-588)4210527-4 (DE-588)4047979-1 |
| title | Electron correlations in molecules and solids |
| title_auth | Electron correlations in molecules and solids |
| title_exact_search | Electron correlations in molecules and solids |
| title_full | Electron correlations in molecules and solids Peter Fulde |
| title_fullStr | Electron correlations in molecules and solids Peter Fulde |
| title_full_unstemmed | Electron correlations in molecules and solids Peter Fulde |
| title_short | Electron correlations in molecules and solids |
| title_sort | electron correlations in molecules and solids |
| topic | Elektroncorrelatie gtt Fysische chemie gtt Kwantumchemie gtt Quantum chemistry Solid state chemistry Festkörper (DE-588)4016918-2 gnd Schwere-Fermionen-System (DE-588)4252866-5 gnd Halbleiter (DE-588)4022993-2 gnd Elektron (DE-588)4125978-6 gnd Hochtemperatursupraleiter (DE-588)4220922-5 gnd Übergangsmetall (DE-588)4078494-0 gnd Molekül (DE-588)4039972-2 gnd Elektronenkorrelation (DE-588)4210527-4 gnd Quantenchemie (DE-588)4047979-1 gnd |
| topic_facet | Elektroncorrelatie Fysische chemie Kwantumchemie Quantum chemistry Solid state chemistry Festkörper Schwere-Fermionen-System Halbleiter Elektron Hochtemperatursupraleiter Übergangsmetall Molekül Elektronenkorrelation Quantenchemie |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006887793&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV000016582 |
| work_keys_str_mv | AT fuldepeter electroncorrelationsinmoleculesandsolids |