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Showing 1 to 3 of 3 for “"Kohn-Sham Orbitals"”.
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Ab Initio Treatment of Complex Systems Kohn-Sham Orbitals for Multi Reference Methods and the Base Pairing Properties of Xanthine
… der LHF-Ansatz zu einem vollständig gebundenen Orbitalspektrum, da Coulomb-Selbstwechselwirkungen im LHF-Ansatz exakt korrigiert werden. Durch die Korrektur der Coulomb-Selbstwechselwirkungen sind im LHF-Ansatz auch die Energien der besetzten Orbitale nicht wie in Standard-DFT-Methoden zu …
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Ab-initio molecular dynamics studies of laser- and collision-induced processes in multielectron diatomics, organic molecules and fullerenes
… physical process, well suited basis sets for the Kohn-Sham orbitals has to be chosen. For the ionization process a novel absorber acting in the energy space as well as additional basis functions will be used depending on the laser frequency. In the first part of the applications, a large variety …
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Theoretical and Computational Aspects of the Optimized Effective Potential Approach within Density Functional Theory
… explicitly upon occupied and unoccupied Kohn–Sham orbitals are considered necessary to address these and other issues. This dissertation considers certain issues relevant to the successful implementation of explicitly orbital-dependent functionals through the optimized effective potential …