Kramers-restricted self-consistent 2-spinor fields for heavy-element chemistry [Elektronische Ressource] / vorgelegt von Jonas Wiebke
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Kramers-restricted self-consistent 2-spinor fields for heavy-element chemistry [Elektronische Ressource] / vorgelegt von Jonas Wiebke

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Kramers-Restricted Self-Consistent2-Spinor Fields for Heavy-Element ChemistryInaugural-Dissertationzur Erlangung des Doktorgradsder Mathematisch-Naturwissenschaftlichen Fakulta¨tder Universita¨t zu Ko¨lnvorgelegt vonJonas Wiebkeaus Frankfurt a. M.Ko¨ln 2010Berichterstatter: Prof. Dr. M. DolgProf. Dr. U. DeitersTag der mu¨ndlichen Pru¨fung: 7. Juli 2010iii6.52: “Wir fuhlen, dass selbst, wenn alle moglichen wissenschaftli-¨ ¨chen Fragen beantwortet sind, unsere Lebensprobleme noch gar nichtberu¨hrt sind. Freilich bleibt dann eben keine Frage mehr; und ebendies ist die Antwort.”Ludwig Wittgenstein,Tractatus logico-philosophicus, Logisch-philosophische Abhandlung;Suhrkamp, Frankfurt a. M., 2003iiiAbstractThe relativistic pseudopotential (PP) method is one of the most common and suc-cessful approximations in computational quantum chemistry. If suitably parame-terized – e.g., fitted to atomic valence total energies from highly accurate relativis-tic reference calculations –, atomic PPs provide effective (spin–orbit) 1-electronoperators mimicking the chemically inert atomic core subsystem, which thus isexcluded from explicit considerations.This work deals with the development of a Kramers-restricted, 2-componentPP Hartree–Fock SCF program based on the spin-restricted, 1-component HF SCFmodules of the “Quantum Objects Library” of C++ program modules at the Dolgand Hanrath groups at Cologne University. Kramers’ restriction, i.e.

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Published 01 January 2010
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Language English
Document size 1 MB