Planewaves, Pseudopotentials, and the LAPW Method:
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| Main Authors: | , |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
New York
Springer
2006
|
| Edition: | 2. ed. |
| Subjects: | |
| Online Access: | Inhaltstext Inhaltsverzeichnis |
| Physical Description: | XIII, 134 S. Ill., graph. Darst. |
| ISBN: | 0387287809 9780387287805 |
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MARC
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| 245 | 1 | 0 | |a Planewaves, Pseudopotentials, and the LAPW Method |c David J. Singh ; Lars Nordström |
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Record in the Search Index
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|---|---|
| adam_text | Contents
Dedication
v
List of Figures
ix
Preface
xi
1.
INTRODUCTION
1
2.
DENSITY FUNCTIONAL THEORY AND METHODS
5
2.1
Density Functional Theory
6
2.2
Solution of the Single Particle Kohn-Sham Equations
10
2.3
Self-Consistency in Density Functional Calculations
13
2.4
Spin-Polarized Systems
16
2.5
Non-Collinear Magnetism
18
2.6
The LDA+U Method
20
3.
PLANEWAVE
PSEUDOPOTENTIAL
METHODS
23
3.1
Why Planewaves
24
3.2
Pseudopotentials
26
3.3
Introduction to the Car-Parrinello Method
36
4.
INTRODUCTION TO THE LAPW METHOD
43
4.1
The Augmented
Planewave
Method
43
4.2
The LAPW Basis and its Properties
46
4.3
Role of the Linearization Energies
49
5.
NITTY-GRITTIES
53
5.1
Representations of the Charge Density and Potential
53
5.2
Solution of
Poisson s
Equation
57
5.3
The Exchange Correlation Potential
60
viii
PLANEWAVES,
PSEUDOPOTENTIALS
AND THE LAPW METHOD
5.4
Synthesis of the LAPW Basis Functions
62
5.5
Synthesis of the Hamiltonian and Overlap Matrices
67
5.6
Brillouin Zone Integration and the Fermi Energy
73
5.7
Computation of the Valence Charge Density
78
5.8
Core State Relaxation and Atomic Charge Densities
81
5.9
Multiple Windows and Local Orbital Extensions
83
5.
lOThe APW+LO Basis Set
88
5.11
Charge Density Mixing for Self-Consistency
90
5.1
2Fixed Spin Moment Calculations
92
5.13The Total Energy
94
5.14
Atomic Forces
95
5.15
Density Functional Perturbation Theory and Linear Response
99
5.
16Second Variational Treatment of Spin-Orbit Effects
102
5.17
Spin-Orbit with
ρλ /2
Local
Orbitals 105
5.
^Iterative Diagonalization
106
6.
CAR-PARRINELLO AND THE LAPW METHOD
107
6.1
Preliminaries
107
6.2
The Transformation of Goedecker and Maschke
109
6.3
The Transformation of Singh
et al.
113
6.4
Status and Outlook
121
References
123
Index
133
|
| adam_txt |
Contents
Dedication
v
List of Figures
ix
Preface
xi
1.
INTRODUCTION
1
2.
DENSITY FUNCTIONAL THEORY AND METHODS
5
2.1
Density Functional Theory
6
2.2
Solution of the Single Particle Kohn-Sham Equations
10
2.3
Self-Consistency in Density Functional Calculations
13
2.4
Spin-Polarized Systems
16
2.5
Non-Collinear Magnetism
18
2.6
The LDA+U Method
20
3.
PLANEWAVE
PSEUDOPOTENTIAL
METHODS
23
3.1
Why Planewaves
24
3.2
Pseudopotentials
26
3.3
Introduction to the Car-Parrinello Method
36
4.
INTRODUCTION TO THE LAPW METHOD
43
4.1
The Augmented
Planewave
Method
43
4.2
The LAPW Basis and its Properties
46
4.3
Role of the Linearization Energies
49
5.
NITTY-GRITTIES
53
5.1
Representations of the Charge Density and Potential
53
5.2
Solution of
Poisson 's
Equation
57
5.3
The Exchange Correlation Potential
60
viii
PLANEWAVES,
PSEUDOPOTENTIALS
AND THE LAPW METHOD
5.4
Synthesis of the LAPW Basis Functions
62
5.5
Synthesis of the Hamiltonian and Overlap Matrices
67
5.6
Brillouin Zone Integration and the Fermi Energy
73
5.7
Computation of the Valence Charge Density
78
5.8
Core State Relaxation and Atomic Charge Densities
81
5.9
Multiple Windows and Local Orbital Extensions
83
5.
lOThe APW+LO Basis Set
88
5.11
Charge Density Mixing for Self-Consistency
90
5.1
2Fixed Spin Moment Calculations
92
5.13The Total Energy
94
5.14
Atomic Forces
95
5.15
Density Functional Perturbation Theory and Linear Response
99
5.
16Second Variational Treatment of Spin-Orbit Effects
102
5.17
Spin-Orbit with
ρλ /2
Local
Orbitals 105
5.
^Iterative Diagonalization
106
6.
CAR-PARRINELLO AND THE LAPW METHOD
107
6.1
Preliminaries
107
6.2
The Transformation of Goedecker and Maschke
109
6.3
The Transformation of Singh
et al.
113
6.4
Status and Outlook
121
References
123
Index
133 |
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| index_date | 2024-07-02T14:30:34Z |
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| institution | BVB |
| isbn | 0387287809 9780387287805 |
| language | English |
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| spelling | Singh, David Joseph 1958- Verfasser (DE-588)123987636 aut Planewaves, Pseudopotentials, and the LAPW Method David J. Singh ; Lars Nordström 2. ed. New York Springer 2006 XIII, 134 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Density functionals Pseudopotential method Pseudopotenzialmethode (DE-588)4384378-5 gnd rswk-swf LAPW-Methode (DE-588)4381621-6 gnd rswk-swf Pseudopotenzialmethode (DE-588)4384378-5 s LAPW-Methode (DE-588)4381621-6 s DE-604 Nordström, Lars Verfasser (DE-588)13254086X aut text/html http://deposit.dnb.de/cgi-bin/dokserv?id=2739472&prov=M&dok_var=1&dok_ext=htm Inhaltstext Digitalisierung UB Bayreuth application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=014764315&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Singh, David Joseph 1958- Nordström, Lars Planewaves, Pseudopotentials, and the LAPW Method Density functionals Pseudopotential method Pseudopotenzialmethode (DE-588)4384378-5 gnd LAPW-Methode (DE-588)4381621-6 gnd |
| subject_GND | (DE-588)4384378-5 (DE-588)4381621-6 |
| title | Planewaves, Pseudopotentials, and the LAPW Method |
| title_auth | Planewaves, Pseudopotentials, and the LAPW Method |
| title_exact_search | Planewaves, Pseudopotentials, and the LAPW Method |
| title_exact_search_txtP | Planewaves, Pseudopotentials, and the LAPW Method |
| title_full | Planewaves, Pseudopotentials, and the LAPW Method David J. Singh ; Lars Nordström |
| title_fullStr | Planewaves, Pseudopotentials, and the LAPW Method David J. Singh ; Lars Nordström |
| title_full_unstemmed | Planewaves, Pseudopotentials, and the LAPW Method David J. Singh ; Lars Nordström |
| title_short | Planewaves, Pseudopotentials, and the LAPW Method |
| title_sort | planewaves pseudopotentials and the lapw method |
| topic | Density functionals Pseudopotential method Pseudopotenzialmethode (DE-588)4384378-5 gnd LAPW-Methode (DE-588)4381621-6 gnd |
| topic_facet | Density functionals Pseudopotential method Pseudopotenzialmethode LAPW-Methode |
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