Electronic structure: basic theory and practical methods
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| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Cambridge [u.a.]
Cambridge Univ. Press
2005
|
| Edition: | Reprinted |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | XXIII, 624 S. Ill., graph. Darst. |
| ISBN: | 0521782856 |
Staff View
MARC
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Record in the Search Index
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| adam_text | Contents
Preface
Acknowledgments
Notation
Part I Overview and background topics
1
Summary
1.1
1.2
1.3
1.4
Select further reading
2
Summary
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
2.10
2.11
2.12
2.
Select further reading
viii Contents
3
Summary
3.1
3.2
3.3
3.4
3.5
3.6
3.7
Select further reading
Exercises
4
Summary
4.1
4.2
4.3
4.4
4.5
4.6
4.7
Select further reading
Exercises
5
Summary
5.1
5.2
5.3
5.4
Select further reading
Exercises
Part II Density functional theory
6
Summary
6.1
6.2
6.3
6.4
6.5
6.6
Select further reading
Exercises
Contents
7 The Kohn-Sham ansatz 135
Summary
7.1
7.2
7.3
7.4
7.5
7.6
7.7
Select further reading
Exercises
8
Summary
8.1
8.2
8.3
8.4
8.5
8.6
8.7
8.8
8.9
Select further reading
Exercises
9
Summary
9.1
9.2
9.3
9.4
Select further reading
Exercises
Part III Important preliminaries on atoms
10
Summary
10.1
10.2
10.3
10.4
10.5
10.6
χ
10.7
Select further reading
Exercises
11
Summary
11.1
11.2
11.3
11.4
11.5
11.6
11.7
11.8
11.9
11.10
11.11
11.12
Select further reading
Exercises
Part IV Determination of electronic structure: the three
basic methods
12
Summary
12.1
12.2
12.3
12.4
12.5
12.6
12.7
12.8
Select further reading
Exercises
13
Summary
13.1 Ab
13.2
13.3
13.4
13.5
Contents xi
Select
Exercises
14
Summary
14.1
14.2
14.3
14.4
14.5
14.6
14.7
14.8
14.9
Select further reading
Exercises
15
Summary
15.1
15.2
15.3
15.4
15.5
15.6
15.7
15.8
Select further reading
Exercises
16
Summary
16.1
16.2
16.3
16.4
16.5
16.6
16.7
16.8
Select further reading
Exercises
17
Summary
xii Contents
17.1 Energy derivative
17.2
17.3
17.4
17.5
17.6 Ab
17.7
17.8
17.9
Select further reading
Exercises
Part V Predicting properties of matter from electronic
structure
18
Summary
18.1
18.2
18.3
18.4
18.5
18.6
Select further reading
Exercises
19
Summary
19.1
19.2
19.3
19.4
19.5
19.6
19.7
19.8
19.9
Select further reading
Exercises
20
Summary
20.1
Contents xiii
20.2
20.3
response
20.4
20.5
Select further reading
Exercises
21
Summary
21.1
21.2
21.3
21.4
21.5
Select further reading
Exercises
22
Summary
22.1
22.2
22.3
22.4
22.5
22.6
Select further reading
Exercises
23
Summary
23.1
23.2
23.3
23.4
23.5
23.6
23.7
23.8
Select further reading
Exercises
24
Appendix A Functional equations
Summary
xiv Contents
Α.
A.2 Functionals in density
Select further reading
Exercises
Appendix
Summary
B.
B.2 Generalized gradient approximation (GGAs)
B.3 GGAs: explicit
Select further reading
Appendix
Summary
C.
C.2 Electron-phonon interactions
Select further reading
Exercises
Appendix
Summary
D.
D.2 Response functions in self-consistent field theories
D.3 Dynamic response and Kramers-Kronig relations
D.4 Green s functions
Select further reading
Exercises
Appendix
Summary
E.
E.2 Conductivity and dielectric tensors
E.3 The
E.4 Scalar longitudinal dielectric functions
E.5 Tensor transverse dielectric functions
E.6 Lattice contributions to dielectric response
Select further reading
Exercises
Appendix
Summary
F.
F.2 Point charges in a background:
F.3 Smeared nuclei or ions
F.4 Energy relative to neutral atoms
Contents
F.5
F.6 Reducing effects of artificial image charges
Select further reading
Exercises
Appendix
Summary
G.
G.2 Stress from two-body pair-wise forces
G.3 Expressions in Fourier components
G.4 Internal strain
Select further reading
Exercises
Appendix
Summary
H.
H.2 Stress density
H.3 Applications
Select further reading
Exercises
Appendix I Alternative force expressions
Summary
1.
1.2
1.3
1.4
1.5
Select further reading
Appendix
Summary
J.
Select further reading
Appendix
Summary
K.
K.2 Spherical harmonics and Legendre polynomials
K.3 Real spherical harmonics
K.4 Clebsch-Gordon and Gaunt coefficients
K.5 Chebyshev polynomials
Appendix
Summary
xvi Contents
L.
L.2 Steepest descent
L.3 Conjugate gradient
L.4 Quasi-Newton-Raphson methods
L.5 Pulay
L.6 Broyden Jacobian update methods
L.7 Moments, maximum entropy, kernel polynomial method,
and random vectors
Select further reading
Exercises
Appendix
Summary
M.I Why use iterative methods?
M.2 Simple relaxation algorithms
M.3 Preconditioning
M.4 Iterative (Krylov) subspaces
M.5 The Lanczos algorithm and recursion
M.6 Davidson algorithms
M.7 Residual minimization in the subspace
M.8 Solution by minimization of the energy functional
M.9 Comparison/combination of methods: minimization of residual or energy
M.
M.ll Algorithmic complexity: transforms and sparse hamiltonians
Select further reading
Exercises
Appendix
N. 1
N.2 Plane wave empirical pseudopotential method
N.3 Slater-Koster tight-binding
N.4 Sample input file for TBPW
N.5 Two-center matrix elements: expressions for arbitrary angular
momentum
Appendix
References
Index
|
| adam_txt |
Contents
Preface
Acknowledgments
Notation
Part I Overview and background topics
1
Summary
1.1
1.2
1.3
1.4
Select further reading
2
Summary
2.1
2.2
2.3
2.4
2.5
2.6
2.7
2.8
2.9
2.10
2.11
2.12
2.
Select further reading
viii Contents
3
Summary
3.1
3.2
3.3
3.4
3.5
3.6
3.7
Select further reading
Exercises
4
Summary
4.1
4.2
4.3
4.4
4.5
4.6
4.7
Select further reading
Exercises
5
Summary
5.1
5.2
5.3
5.4
Select further reading
Exercises
Part II Density functional theory
6
Summary
6.1
6.2
6.3
6.4
6.5
6.6
Select further reading
Exercises
Contents
7 The Kohn-Sham ansatz 135
Summary
7.1
7.2
7.3
7.4
7.5
7.6
7.7
Select further reading
Exercises
8
Summary
8.1
8.2
8.3
8.4
8.5
8.6
8.7
8.8
8.9
Select further reading
Exercises
9
Summary
9.1
9.2
9.3
9.4
Select further reading
Exercises
Part III Important preliminaries on atoms
10
Summary
10.1
10.2
10.3
10.4
10.5
10.6
χ
10.7
Select further reading
Exercises
11
Summary
11.1
11.2
11.3
11.4
11.5
11.6
11.7
11.8
11.9
11.10
11.11
11.12
Select further reading
Exercises
Part IV Determination of electronic structure: the three
basic methods
12
Summary
12.1
12.2
12.3
12.4
12.5
12.6
12.7
12.8
Select further reading
Exercises
13
Summary
13.1 "Ab
13.2
13.3
13.4
13.5
Contents xi
Select
Exercises
14
Summary
14.1
14.2
14.3
14.4
14.5
14.6
14.7
14.8
14.9
Select further reading
Exercises
15
Summary
15.1
15.2
15.3
15.4
15.5
15.6
15.7
15.8
Select further reading
Exercises
16
Summary
16.1
16.2
16.3
16.4
16.5
16.6
16.7
16.8
Select further reading
Exercises
17
Summary
xii Contents
17.1 Energy derivative
17.2
17.3
17.4
17.5
17.6 "Ab
17.7
17.8
17.9
Select further reading
Exercises
Part V Predicting properties of matter from electronic
structure
18
Summary
18.1
18.2
18.3
18.4
18.5
18.6
Select further reading
Exercises
19
Summary
19.1
19.2
19.3
19.4
19.5
19.6
19.7
19.8
19.9
Select further reading
Exercises
20
Summary
20.1
Contents xiii
20.2
20.3
response
20.4
20.5
Select further reading
Exercises
21
Summary
21.1
21.2
21.3
21.4
21.5
Select further reading
Exercises
22
Summary
22.1
22.2
22.3
22.4
22.5
22.6
Select further reading
Exercises
23
Summary
23.1
23.2
23.3
23.4
23.5
23.6
23.7
23.8
Select further reading
Exercises
24
Appendix A Functional equations
Summary
xiv Contents
Α.
A.2 Functionals in density
Select further reading
Exercises
Appendix
Summary
B.
B.2 Generalized gradient approximation (GGAs)
B.3 GGAs: explicit
Select further reading
Appendix
Summary
C.
C.2 Electron-phonon interactions
Select further reading
Exercises
Appendix
Summary
D.
D.2 Response functions in self-consistent field theories
D.3 Dynamic response and Kramers-Kronig relations
D.4 Green's functions
Select further reading
Exercises
Appendix
Summary
E.
E.2 Conductivity and dielectric tensors
E.3 The
E.4 Scalar longitudinal dielectric functions
E.5 Tensor transverse dielectric functions
E.6 Lattice contributions to dielectric response
Select further reading
Exercises
Appendix
Summary
F.
F.2 Point charges in a background:
F.3 Smeared nuclei or ions
F.4 Energy relative to neutral atoms
Contents
F.5
F.6 Reducing effects of artificial image charges
Select further reading
Exercises
Appendix
Summary
G.
G.2 Stress from two-body pair-wise forces
G.3 Expressions in Fourier components
G.4 Internal strain
Select further reading
Exercises
Appendix
Summary
H.
H.2 Stress density
H.3 Applications
Select further reading
Exercises
Appendix I Alternative force expressions
Summary
1.
1.2
1.3
1.4
1.5
Select further reading
Appendix
Summary
J.
Select further reading
Appendix
Summary
K.
K.2 Spherical harmonics and Legendre polynomials
K.3 Real spherical harmonics
K.4 Clebsch-Gordon and Gaunt coefficients
K.5 Chebyshev polynomials
Appendix
Summary
xvi Contents
L.
L.2 Steepest descent
L.3 Conjugate gradient
L.4 Quasi-Newton-Raphson methods
L.5 Pulay
L.6 Broyden Jacobian update methods
L.7 Moments, maximum entropy, kernel polynomial method,
and random vectors
Select further reading
Exercises
Appendix
Summary
M.I Why use iterative methods?
M.2 Simple relaxation algorithms
M.3 Preconditioning
M.4 Iterative (Krylov) subspaces
M.5 The Lanczos algorithm and recursion
M.6 Davidson algorithms
M.7 Residual minimization in the subspace
M.8 Solution by minimization of the energy functional
M.9 Comparison/combination of methods: minimization of residual or energy
M.
M.ll Algorithmic complexity: transforms and sparse hamiltonians
Select further reading
Exercises
Appendix
N. 1
N.2 Plane wave empirical pseudopotential method
N.3 Slater-Koster tight-binding
N.4 Sample input file for TBPW
N.5 Two-center matrix elements: expressions for arbitrary angular
momentum
Appendix
References
Index |
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| illustrated | Illustrated |
| index_date | 2024-07-02T14:13:37Z |
| indexdate | 2024-07-09T20:37:04Z |
| institution | BVB |
| isbn | 0521782856 |
| language | English |
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| spelling | Martin, Richard M. Verfasser aut Electronic structure basic theory and practical methods Richard M. Martin Reprinted Cambridge [u.a.] Cambridge Univ. Press 2005 XXIII, 624 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Electronic structure Elektronenstruktur (DE-588)4129531-6 gnd rswk-swf Festkörper (DE-588)4016918-2 gnd rswk-swf Festkörper (DE-588)4016918-2 s Elektronenstruktur (DE-588)4129531-6 s DE-604 Digitalisierung UB Regensburg application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=014711147&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Martin, Richard M. Electronic structure basic theory and practical methods Electronic structure Elektronenstruktur (DE-588)4129531-6 gnd Festkörper (DE-588)4016918-2 gnd |
| subject_GND | (DE-588)4129531-6 (DE-588)4016918-2 |
| title | Electronic structure basic theory and practical methods |
| title_auth | Electronic structure basic theory and practical methods |
| title_exact_search | Electronic structure basic theory and practical methods |
| title_exact_search_txtP | Electronic structure basic theory and practical methods |
| title_full | Electronic structure basic theory and practical methods Richard M. Martin |
| title_fullStr | Electronic structure basic theory and practical methods Richard M. Martin |
| title_full_unstemmed | Electronic structure basic theory and practical methods Richard M. Martin |
| title_short | Electronic structure |
| title_sort | electronic structure basic theory and practical methods |
| title_sub | basic theory and practical methods |
| topic | Electronic structure Elektronenstruktur (DE-588)4129531-6 gnd Festkörper (DE-588)4016918-2 gnd |
| topic_facet | Electronic structure Elektronenstruktur Festkörper |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=014711147&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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