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Exact exchange Kohn-Sham spin current density functional theory [Elektronische Ressource] / vorgelegt von Stefan Bruno Rohra

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165 pages
Stefan Rohra———————————————————————————————————Exact-Exchange Kohn-ShamSpin-Current Density-Functional Theory———————————————————————————————————Exact-Exchange Kohn-ShamSpin-Current Density-Functional TheoryDen Naturwissenschaftlichen Fakultatender Friedrich–Alexander-Universit at Erlangen–Nurn bergzurErlangung des Doktorgradesvorgelegt vonStefan Bruno Rohraaus Munc henAls Dissertation genehmigtvon den Naturwissenschaftlichen Fakult atender Universit at Erlangen–Nur nbergTag der mundlic hen Prufung: 20. Juni 2006Vorsitzender derPromotionskommission: Prof. Dr. D.-P. H aderErstberichterstatter: Prof. Dr. A. GorlingZweitberichterstatter: Prof. Dr. P. OttoFur meine lieben ElternAcknowledgementsFirst of all I want to express my gratitude to Prof. Dr. Andreas Gorling forletting me join his group and supervising this thesis. His guidance and supportwere essential for writing this work.IamgratefultoDr.EberhardEngelforprovidinghispseudopotentialprogramand patiently answering upcoming questions with respect to its use.Furthermore, I want to thank Dr. Pierre Carrier for reading the rst drafts ofthis work and contributing with useful improvement suggestions.I generally want to thank all colleagues of the groups in Munich, Bonn andErlangen for the friendly working atmosphere and useful scienti c discussions.
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Stefan Rohra
———————————————————————————————————
Exact-Exchange Kohn-Sham
Spin-Current Density-Functional Theory
———————————————————————————————————Exact-Exchange Kohn-Sham
Spin-Current Density-Functional Theory
Den Naturwissenschaftlichen Fakultaten
der Friedrich–Alexander-Universit at Erlangen–Nurn berg
zur
Erlangung des Doktorgrades
vorgelegt von
Stefan Bruno Rohra
aus Munc henAls Dissertation genehmigt
von den Naturwissenschaftlichen Fakult aten
der Universit at Erlangen–Nur nberg
Tag der mundlic hen Prufung: 20. Juni 2006
Vorsitzender der
Promotionskommission: Prof. Dr. D.-P. H ader
Erstberichterstatter: Prof. Dr. A. Gorling
Zweitberichterstatter: Prof. Dr. P. OttoFur meine lieben ElternAcknowledgements
First of all I want to express my gratitude to Prof. Dr. Andreas Gorling for
letting me join his group and supervising this thesis. His guidance and support
were essential for writing this work.
IamgratefultoDr.EberhardEngelforprovidinghispseudopotentialprogram
and patiently answering upcoming questions with respect to its use.
Furthermore, I want to thank Dr. Pierre Carrier for reading the rst drafts of
this work and contributing with useful improvement suggestions.
I generally want to thank all colleagues of the groups in Munich, Bonn and
Erlangen for the friendly working atmosphere and useful scienti c discussions.Withintheframeworkofthisthesisthefollowingarticleshavebeen
written (status of each article at the time of the printing of this thesis
is explicitly indicated):
[1] S. Rohra, E. Engel and A. G orling. Exact-Exchange Kohn-Sham formal-
ism applied to one-dimensional periodic electronic systems, Phys. Rev. B
(accepted), cond-mat/0512299.
[2] S.RohraandA.Gorling. Exact-ExchangeSpin-CurrentDensity-Functional
Theory, Phys. Rev. Lett. (accepted), cond-mat/0511156.
[3] S. Rohra, E. Engel and A. G orling. Treatment of spin-orbit interactions
within a non-collinear exact-exchange spin-current Kohn-Sham method, in
preparation (to be submitted to Phys. Rev. Lett.).
[4] P. Carrier, S. Rohra and A. G orling. A simple, e cient, and general treat-
ment of the singularities in Hartree-Fock and exact-exchange Kohn-Sham
methods for solids, submitted to Phys. Rev. B, cond-mat/0603632.

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