A primer in density functional theory:
Saved in:
| Format: | Book |
|---|---|
| Language: | English |
| Published: |
Berlin [u.a.]
Springer
2003
|
| Series: | Lecture notes in physics
620 |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Item Description: | Literaturangaben |
| Physical Description: | XII, 256 S. Ill., graph. Darst. |
| ISBN: | 3540030832 |
Staff View
MARC
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Record in the Search Index
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| adam_text | C. FIOLHAIS F. NOGUEIRA M. MARQUES (EDS.) A PRIMER IN DENSITY FUNCTIONAL
THEORY SPRINGER TABLE OF CONTENTS 1 DENSITY FUNCTIONALS FOR
NON-RELATIVISTIC COULOMB SYSTEMS IN THE NEW CENTURY JOHN P. PERDEW,
STEFAN KURTH 1 1.1 INTRODUCTION 1 1.1.1 QUANTUM MECHANICAL MANY-ELECTRON
PROBLEM 1 1.1.2 SUMMARY OF KOHN-SHAM SPIN-DENSITY FUNCTIONAL THEORY. . .
2 1.2 WAVEFUNCTION THEORY 5 1.2.1 WAVEFUNCTIONS AND THEIR INTERPRETATION
5 1.2.2 WAVEFUNCTIONS FOR NON-INTERACTING ELECTRONS 7 1.2.3 WAVEFUNCTION
VARIATIONAL PRINCIPLE 8 .1.2.4 HELLMANN-FEYNMAN THEOREM 9 1.2.5 VIRIAL
THEOREM 10 1.3 DEFINITIONS OF DENSITY FUNCTIONALS 11 1.3.1 INTRODUCTION
TO DENSITY FUNCTIONALS 11 1.3.2 DENSITY VARIATIONAL PRINCIPLE 12 1.3.3
KOHN-SHAM NON-INTERACTING SYSTEM 13 1.3.4 EXCHANGE ENERGY AND
CORRELATION ENERGY 14 1.3.5 COUPLING-CONSTANT INTEGRATION 16 1.4 FORMAL
PROPERTIES OF FUNCTIONALS 20 1.4.1 UNIFORM COORDINATE SCALING 20 1.4.2
LOCAL LOWER BOUNDS 22 1.4.3 SPIN SCALING RELATIONS 23 1.4.4 SIZE
CONSISTENCY 23 1.4.5 DERIVATIVE DISCONTINUITY . 24 1.5 UNIFORM ELECTRON
GAS 25 1.5.1 KINETIC ENERGY R. . 25 1.5.2 EXCHANGE ENERGY 26 1.5.3
CORRELATION ENERGY 27 1.5.4 LINEAR RESPONSE 29 1.5.5 CLUMPING AND
ADIABATIC CONNECTION 32 1.6 LOCAL, SEMI-LOCAL AND NON-LOCAL
APPROXIMATIONS 32 X TABLE OF CONTENTS 1.6.1 LOCAL SPIN DENSITY
APPROXIMATION % 32 1.6.2 GRADIENT EXPANSION 36 1.6.3 HISTORY OF SEVERAL
GENERALIZED GRADIENT APPROXIMATIONS .... 40 1.6.4 CONSTRUCTION OF A GGA
MADE SIMPLE 42 1.6.5 GGA NONLOCALITY: ITS CHARACTER, ORIGINS, AND
EFFECTS 44 1.6.6 HYBRID FUNCTIONALS 49 1.6.7 META-GENERALIZED GRADIENT
APPROXIMATIONS 50 1.6.8 JACOB S LADDER OF DENSITY FUNCTIONAL
APPROXIMATIONS 51 2 ORBITAL-DEPENDENT FUNCTIONALS FOR THE
EXCHANGE-CORRELATION ENERGY: A THIRD GENERATION OF DENSITY FUNCTIONALS
EBERHARD ENGEL 56 2.1 INTRODUCTION 56 2.1.1 PRELIMINARIES AND NOTATION
57 2.1.2 MOTIVATION FOR ORBITAL-DEPENDENT FUNCTIONALS 59 2.1.3 BASIC
CONCEPT OF ORBITAL-DEPENDENT FUNCTIONALS 63 2.2 OPTIMIZED POTENTIAL
METHOD (0PM) 64 2.2.1 DIRECT FUNCTIONAL DERIVATIVE 65 2.2.2 TOTAL ENERGY
MINIMIZATION 66 2.2.3 INVARIANCE OF THE DENSITY 67 2.2.4 EXACT RELATIONS
RELATED TO 0PM 70 2.2.5 KRIEGER-LI-IAFRATE APPROXIMATION 71 2.3
EXCHANGE-ONLY RESULTS 73 2.3.1 ACCURACY OF THE KLI APPROXIMATION 73
2.3.2 PROPERTIES OF THE EXACT EXCHANGE: COMPARISON WITH EXPLICIT DENSITY
FUNCTIONALS 81 2.4 FIRST-PRINCIPLES IMPLICIT CORRELATION FUNCTIONALS 90
2.4.1 MANY-BODY THEORY ON THE BASIS OF THE KOHN-SHAM SYSTEM: EXACT
EXPRESSION FOR E XC 90 2.4.2 PERTURBATIVE APPROACH TO THE SHAM-SCHLIITER
EQUATION: SECOND ORDER CORRELATION FUNCTIONAL 94 2.4.3 EXTENSIONS OF THE
SECOND ORDER FUNCTIONAL 97 2.5 SEMI-EMPIRICAL ORBITAL-DEPENDENT
EXCHANGE-CORRELATION FUNCTIONALS 99 2.5.1 SELF-INTERACTION CORRECTED LDA
99 2.5.2 COLLE-SALVETTI FUNCTIONAL 100 2.6 ANALYSIS OF THE
ORBITAL-DEPENDENT CORRELATION 101 2.6.1 DESCRIPTION OF DISPERSION FORCES
BY SECOND ORDER CORRELATION FUNCTIONAL K 101 2.6.2 COMPARISON OF
AVAILABLE ORBITAL-DEPENDENT APPROXIMATIONS FOR E C 106 2.6.3 ANALYSIS OF
THE SECOND ORDER CORRELATION POTENTIAL ILL 2.7 FINAL REMARKS 117 TABLE
OF CONTENTS XI 3 RELATIVISTIC DENSITY FUNCTIONAL THEORY REINER DREIZLER
123 3.1 SUMMARY 123 3.2 FOUNDATIONS 126 3.3 FUNCTIONALS 129 3.4 RESULTS
136 3.5 FURTHER RESULTS 140 4 TIME-DEPENDENT DENSITY FUNCTIONAL THEORY
MIGUEL A.L. MARQUES, EBERHARD K.U. GROSS 144 4.1 INTRODUCTION 144 4.2
TIME-DEPENDENT DFT 145 4.2.1 PRELIMINARIES 145 4.2.2 THE RUNGE-GROSS
THEOREM 148 4.2.3 TIME-DEPENDENT KOHN-SHAM EQUATIONS 151 4.2.4 XC
FUNCTIONALS 153 4.2.5 NUMERICAL CONSIDERATIONS 156 4.3 LINEAR RESPONSE
THEORY 158 4.3.1 BASIC THEORY 158 4.3.2 THE XC KERNEL 161 4.4
EXCITATION ENERGIES 164 4.4.1 DFT TECHNIQUES TO CALCULATE EXCITATIONS
164 4.4.2 FULL SOLUTION OF THE KOHN-SHAM EQUATIONS 166 4.4.3 EXCITATIONS
FROM LINEAR-RESPONSE THEORY 168 4.4.4 WHEN DOES IT NOT WORK? 173 4.5
ATOMS AND MOLECULES IN STRONG LASER FIELDS 174 4.5.1 WHAT IS A STRONG
LASER? 174 4.5.2 HIGH-HARMONIC GENERATION 176 4.5.3 MULTI-PHOTON
IONIZATION 177 4.5.4 IONIZATION YIELDS FROM TDDFT 179 4.6 CONCLUSION 181
5 DENSITY FUNCTIONAL THEORIES AND SELF-ENERGY APPROACHES REX W. GODBY,
PABLO GARCFA-GONZALEZ 185 5.1 INTRODUCTION 185 5.2 MANY-BODY
PERTURBATION THEORY 186 5.2.1 GREEN S FUNCTION AND SELF-ENERGY OPERATOR
186 5.2.2 MANY-BODY PERTURBATION THEORY AND THE GW APPROXIMATION 189 5.3
PATHOLOGIES OF THE KOHN-SHAM XC FUNCTIONAL 194 5.3.1 THE BAND GAP
PROBLEM 196 5.3.2 WIDELY SEPARATED OPEN SHELL ATOMS 199 5.3.3 THE
EXCHANGE-CORRELATION ELECTRIC FIELD 200 5.4 TOTAL ENERGIES FROM
MANY-BODY THEORY 203 XII TABLE OF CONTENTS 5.4.1 THEORETICAL BACKGROUND
203 5.4.2 APPLICATIONS 207 5.4.3 GENERALISED KS SCHEMES AND SELF-ENERGY
MODELS 212 5.5 CONCLUDING REMARKS 214 6 A TUTORIAL ON DENSITY FUNCTIONAL
THEORY FERNANDO NOGUEIRA, ALBERTO CASTRO, MIGUEL A.L. MARQUES 218 6.1
INTRODUCTION 218 6.2 SOLVING THE KOHN-SHAM EQUATIONS 219 6.2.1
GENERALITIES 219 6.2.2 ATOMS 224 6.2.3 PLANE-WAVES 225 6.2.4 REAL-SPACE
229 6.3 PSEUDO-POTENTIALS 230 6.3.1 THE PSEUDO-POTENTIAL CONCEPT 230
6.3.2 EMPIRICAL PSEUDO-POTENTIALS 232 6.3.3 AB-INITIO PSEUDO-POTENTIALS
233 6.3.4 HAMANN POTENTIAL 234 6.3.5 TROULLIER-MARTINS POTENTIAL 235
6.3.6 NON-LOCAL CORE CORRECTIONS 236 6.3.7 PSEUDO-POTENTIAL
TRANSFERABILITY 237 6.3.8 KLEINMAN AND BYLANDER FORM OF THE
PSEUDO-POTENTIAL 238 6.4 ATOMIC CALCULATIONS 239 6.5 PLANE-WAVE
CALCULATIONS 244 6.6 REAL-SPACE CALCULATIONS 251
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| indexdate | 2024-07-09T19:13:51Z |
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| isbn | 3540030832 |
| language | English |
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| physical | XII, 256 S. Ill., graph. Darst. |
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| spelling | A primer in density functional theory C. Fiolhais ... (eds.) Berlin [u.a.] Springer 2003 XII, 256 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Lecture notes in physics 620 Physics and astronomy online library Literaturangaben Density function theory gtt Fonctionnelles densité Física larpcal Physique mathématique Mathematische Physik Density functionals Mathematical physics Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Vielkörperproblem (DE-588)4078900-7 gnd rswk-swf Quantenmechanik (DE-588)4047989-4 gnd rswk-swf Dichtefunktionalformalismus (DE-588)4258514-4 s DE-604 Vielkörperproblem (DE-588)4078900-7 s Quantenmechanik (DE-588)4047989-4 s Fiolhais, Carlos Sonstige oth Lecture notes in physics 620 (DE-604)BV000003166 620 HEBIS Datenaustausch Darmstadt application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=010317774&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | A primer in density functional theory Lecture notes in physics Density function theory gtt Fonctionnelles densité Física larpcal Physique mathématique Mathematische Physik Density functionals Mathematical physics Dichtefunktionalformalismus (DE-588)4258514-4 gnd Vielkörperproblem (DE-588)4078900-7 gnd Quantenmechanik (DE-588)4047989-4 gnd |
| subject_GND | (DE-588)4258514-4 (DE-588)4078900-7 (DE-588)4047989-4 |
| title | A primer in density functional theory |
| title_auth | A primer in density functional theory |
| title_exact_search | A primer in density functional theory |
| title_full | A primer in density functional theory C. Fiolhais ... (eds.) |
| title_fullStr | A primer in density functional theory C. Fiolhais ... (eds.) |
| title_full_unstemmed | A primer in density functional theory C. Fiolhais ... (eds.) |
| title_short | A primer in density functional theory |
| title_sort | a primer in density functional theory |
| topic | Density function theory gtt Fonctionnelles densité Física larpcal Physique mathématique Mathematische Physik Density functionals Mathematical physics Dichtefunktionalformalismus (DE-588)4258514-4 gnd Vielkörperproblem (DE-588)4078900-7 gnd Quantenmechanik (DE-588)4047989-4 gnd |
| topic_facet | Density function theory Fonctionnelles densité Física Physique mathématique Mathematische Physik Density functionals Mathematical physics Dichtefunktionalformalismus Vielkörperproblem Quantenmechanik |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=010317774&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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