Density functionals: theory and applications ; proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics, held at Meerensee, near Cape Town, South Africa, 19 - 29 January 1997
Gespeichert in:
| Weitere Verfasser: | |
|---|---|
| Format: | Tagungsbericht Buch |
| Sprache: | German |
| Veröffentlicht: |
Berlin [u.a.]
Springer
1998
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| Schriftenreihe: | Lecture notes in physics
500 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XVI, 194 S. Ill., graph. Darst. |
| ISBN: | 3540639373 |
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| 245 | 1 | 0 | |a Density functionals |b theory and applications ; proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics, held at Meerensee, near Cape Town, South Africa, 19 - 29 January 1997 |c Daniel Joubert (ed.) |
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Datensatz im Suchindex
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| adam_text | DANIEL JOUBERT (ED.) DENSITY FUNCTIONALS: THEORY AND APPLICATIONS
PROCEEDINGS OF THE TENTH CHRIS ENGELBRECHT SUMMER SCHOOL IN THEORETICAL
PHYSICS HELD AT MEERENSEE, NEAR CAPE TOWN SOUTH AFRICA, 19-29 JANUARY
1997 JP SPRINGER CONTENTS FUNDAMENTALS OF DENSITY FUNCTIONAL THEORY
WALTER KOHN 1 1 INTRODUCTION 1 2 BASIC DENSITY FUNCTIONAL THEORY 2 3
GENERALIZATIONS 5 4 CONCLUDING REMARKS 6 REFERENCES 7 DENSITY
FUNCTIONALS FOR NON-RELATIVISTIC COULOMB SYSTEMS JOHN P. PERDEW AND
STEFAN KURTH 8 1 INTRODUCTION 9 1.1 QUANTUM MECHANICAL MANY-ELECTRON
PROBLEM 9 1.2 SUMMARY OF KOHN-SHAM SPIN-DENSITY FUNCTIONAL THEORY . . 10
2 WAVEFUNCTION THEORY 13 2.1 WAVEFUNCTIONS AND THEIR INTERPRETATION 13
2.2 WAVEFUNCTIONS FOR NON-INTERACTING ELECTRONS 15 2.3 WAVEFUNCTION
VARIATIONAL PRINCIPLE 16 2.4 HELLMANN-FEYNMAN THEOREM 16 2.5 VIRIAL
THEOREM 17 3 DEFMITIONS OF DENSITY FUNCTIONALS 19 3.1 INTRODUCTION TO
DENSITY FUNCTIONALS 19 3.2 DENSITY VARIATIONAL PRINCIPLE 20 3.3
KOHN-SHAM NON-INTERACTING SYSTEM 21 3.4 EXCHANGE ENERGY AND CORRELATION
ENERGY 22 3.5 COUPLING-CONSTANT INTEGRATION 23 4 FORMAL PROPERTIES OF
FUNCTIONALS 27 4.1 UNIFORM COORDINATE SCALING 27 4.2 LOCAL LOWER BOUNDS
30 4.3 SPIN SCALING RELATIONS 30 4.4 SIZE CONSISTENCY 31 4.5 DERIVATIVE
DISCONTINUITY 31 5 UNIFORM ELECTRON GAS 32 5.1 KINETIC ENERGY 32 5.2
EXCHANGE ENERGY 34 VIII 5.3 CORRELATION ENERGY 34 5.4 LINEAR RESPONSE 36
5.5 CLUMPING AND ADIABATIC CONNECTION 39 6 LOCAL AND SEMI-LOCAL
APPROXIMATIONS 40 6.1 LOCAL SPIN DENSITY APPROXIMATION 40 6.2 GRADIENT
EXPANSION 43 6.3 HISTORY OF SEVERAL GENERALIZED GRADIENT APPROXIMATIONS
. . 47 6.4 CONSTRUCTION OF A GGA MADE SIMPLE 49 6.5 GGA NONLOCALITY:
ITS CHARACTER, ORIGINS, AND EFFECTS . . . . 52 REFERENCES 56 HYBRID
METHODS: COMBINING DENSITY FUNCTIONAL AND WAVEFUNCTION THEORY MATTHIAS
ERNZERHOF 60 1 INTRODUCTION 60 2 PRELIMINARIES 63 3 DENSITY FUNCTIONAL
PERTURBATION THEORY 67 4 THE ADIABATIC CONNECTION FOR APPROXIMATE
DENSITY FUNCTIONALS . 69 5 THE [1/1]-PADE MODEL FOR THE ADIABATIC
CONNECTION 72 6 APPLICATIONS OF THE [1/1]-PADE MODEL 75 7 USING DENSITY
FUNCTIONAL PERTURBATION THEORY TO IMPROVE THE [1/1]-PADE MODEL 75 8
RELATION BETWEEN THE NONEMPIRICAL AND EMPIRICAL HYBRID SCHEMES 77 8.1
EMPIRICAL HYBRID SCHEMES 77 8.2 ESTIMATION OF THE EXACT-EXCHANGE MIXING
COEFHCIENT . . . . 78 9 APPLICATION OF HYBRID SCHEMES TO IONIZATION
POTENTIALS OF ATOMS . 84 10 SELF-CONSISTENCY IN HYBRID CALCULATIONS 86
11 SUMMARY 86 12 APPENDIX 87 REFERENCES 88 DENSITY POLARIZATION
FUNCTIONAL THEORY RICHARD M. MARTIN 91 1 INTRODUCTION 91 2 DIELECTRIC
THEORY AND POLARIZATION 93 2.1 WHY IS POLARIZATION IMPORTANT, BUT
PROBLEMATIC? 93 2.2 TOTAL ENERGIES IN COULOMB SYSTEMS 97 2.3
POLARIZATION, BERRY S PHASES, AND WANNIER-LIKE FUNCTIONS . . 98 2.4
FURTHER ISSUES IN DIELECTRICS 102 3 ASPECTS OF DENSITY FUNCTIONAL THEORY
103 3.1 THE HOHENBERG-KOHN (HK) THEOREMS 103 3.2 THE KOHN-SHAM ANSATZ
104 4 EXCHANGE-CORRELATION HOLE 105 5 DENSITY-POLARIZATION FUNCTIONAL
THEORY 107 IX 5.1 EXAMPLE OF A CASE WHERE TWO POTENTIALS LEAD TO THE
SAME DENSITY 109 5.2 GENERALIZED KOHN-SHAM (KS) EQUATIONS 110 6 FUTURE
CHALLENGES AND CONCLUSIONS 112 REFERENCES 113 A GUIDED TOUR OF
TIME-DEPENDENT DENSITY FUNCTIONAL THEORY KIERON BURKE AND E.K.U. GROSS
116 1 INTRODUCTION AND USER S GUIDE 116 1.1 WHY TIME-DEPENDENT DENSITY
FUNCTIONAL THEORY IS EXCITING 117 1.2 FUNDAMENTALS 119 1.3 EXACT
CONDITIONS 120 1.4 LINEAR RESPONSE 120 1.5 APPROXIMATE FUNCTIONALS 121
1.6 APPLICATIONS, INCLUDING EXCITATION ENERGIES 121 2 FUNDAMENTALS 122
2.1 HOHENBERG-KOHN THEOREM 122 2.2 KOHN-SHAM EQUATIONS 123 2.3
STATIONARY-ACTION PRINCIPLE 124 2.4 RELATION TO MANY-BODY THEORY 125 2.5
EXPLICIT ORBITAL DEPENDENCE 126 2.6 SPIN-DENSITY FUNCTIONAL THEORY 127 3
EXACT CONDITIONS 127 3.1 NEWTON S THIRD LAW 127 3.2 TRANSLATIONAL
INVARIANCE 128 4 LINEAR RESPONSE 128 4.1 EXCHANGE-CORRELATION KERNEL 130
4.2 EXACT CONDITIONS 130 4.3 EXPLICIT ORBITAL-DEPENDENCE 131 4.4 TENSOR
EXCHANGE-CORRELATION KERNEL 132 4.5 HOMOGENEOUS GAS 132 5 APPROXIMATE
FUNCTIONALS 134 5.1 ADIABATIC LOCAL DENSITY APPROXIMATION 134 5.2
FREQUENCY-DEPENDENT LDA 135 5.3 FOLLOWING A FLUID ELEMENT 136 5.4 LOCAL
CURRENT-DENSITY APPROXIMATION - LCDA 136 5.5 LOCAL-WITH-MEMORY DENSITY
APPROXIMATION - LMDA . . . . 137 5.6 EXPANSION IN POWERS OF E 2 138 6
APPLICATIONS, INCLUDING EXCITATION ENERGIES 139 6.1 WAY BEYOND THE
LINEAR RESPONSE REGIME: ATOMS IN SHORT LASER PULSES 139 6.2 LINEAR
RESPONSE AND A LITTLE BEYOND 140 6.3 EXCITATION ENERGIES 141 X 7 OUTLOOK
142 REFERENCES 143 RELATIVISTIC DENSITY FUNCTIONAL THEORY REINER M.
DREIZIER AND EBERHARD ENGEL 147 1 INTRODUCTION 147 2 ASSORTED REMARKS ON
VACUUM QED, THE RELATIVISTIC HOMOGENEOUS ELECTRON GAS AND QED WITH
EXTERNAL POTENTIALS 150 3 FOUNDATIONS 157 3.1 THE RELATIVISTIC
HOHENBERG-KOHN THEOREM 157 3.2 RELATIVISTIC KOHN-SHAM EQUATIONS 159 3.3
OPTIMISED POTENTIAL METHOD 162 3.4 WEAKLY RELATIVISTIC LIMIT 164 4
FUNCTIONALS 165 4.1 RELATIVISTIC LOCAL DENSITY APPROXIMATION (E XC ) 165
4.2 RELATIVISTIC GENERALISED GRADIENT APPROXIMATION (E XC ) . . . 171
4.3 RELATIVISTIC GRADIENT EXPANSION FOR T S [N] 173 5 APPLICATIONS TO
ATOMS 177 6 FINAL REMARKS 185 REFERENCES 187 SUBJECT INDEX 190
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| spelling | Density functionals theory and applications ; proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics, held at Meerensee, near Cape Town, South Africa, 19 - 29 January 1997 Daniel Joubert (ed.) Berlin [u.a.] Springer 1998 XVI, 194 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Lecture notes in physics 500 Fonctionnelles densité - Congrès ram Physique mathématique ram Mathematik Mathematische Physik Density functionals Congresses Electrons Mathematics Congresses Mathematical physics Congresses Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Dichtefunktional (DE-588)4299394-5 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 1997 Kapstadt gnd-content Dichtefunktional (DE-588)4299394-5 s DE-604 Dichtefunktionalformalismus (DE-588)4258514-4 s Joubert, Daniel 1956- (DE-588)115884408 edt Chris Engelbrecht Summer School in Theoretical Physics 10 1997 Meerensee Sonstige (DE-588)2167354-8 oth Lecture notes in physics 500 (DE-604)BV000003166 500 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007870575&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Density functionals theory and applications ; proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics, held at Meerensee, near Cape Town, South Africa, 19 - 29 January 1997 Lecture notes in physics Fonctionnelles densité - Congrès ram Physique mathématique ram Mathematik Mathematische Physik Density functionals Congresses Electrons Mathematics Congresses Mathematical physics Congresses Dichtefunktionalformalismus (DE-588)4258514-4 gnd Dichtefunktional (DE-588)4299394-5 gnd |
| subject_GND | (DE-588)4258514-4 (DE-588)4299394-5 (DE-588)1071861417 |
| title | Density functionals theory and applications ; proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics, held at Meerensee, near Cape Town, South Africa, 19 - 29 January 1997 |
| title_auth | Density functionals theory and applications ; proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics, held at Meerensee, near Cape Town, South Africa, 19 - 29 January 1997 |
| title_exact_search | Density functionals theory and applications ; proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics, held at Meerensee, near Cape Town, South Africa, 19 - 29 January 1997 |
| title_full | Density functionals theory and applications ; proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics, held at Meerensee, near Cape Town, South Africa, 19 - 29 January 1997 Daniel Joubert (ed.) |
| title_fullStr | Density functionals theory and applications ; proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics, held at Meerensee, near Cape Town, South Africa, 19 - 29 January 1997 Daniel Joubert (ed.) |
| title_full_unstemmed | Density functionals theory and applications ; proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics, held at Meerensee, near Cape Town, South Africa, 19 - 29 January 1997 Daniel Joubert (ed.) |
| title_short | Density functionals |
| title_sort | density functionals theory and applications proceedings of the tenth chris engelbrecht summer school in theoretical physics held at meerensee near cape town south africa 19 29 january 1997 |
| title_sub | theory and applications ; proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics, held at Meerensee, near Cape Town, South Africa, 19 - 29 January 1997 |
| topic | Fonctionnelles densité - Congrès ram Physique mathématique ram Mathematik Mathematische Physik Density functionals Congresses Electrons Mathematics Congresses Mathematical physics Congresses Dichtefunktionalformalismus (DE-588)4258514-4 gnd Dichtefunktional (DE-588)4299394-5 gnd |
| topic_facet | Fonctionnelles densité - Congrès Physique mathématique Mathematik Mathematische Physik Density functionals Congresses Electrons Mathematics Congresses Mathematical physics Congresses Dichtefunktionalformalismus Dichtefunktional Konferenzschrift 1997 Kapstadt |
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