Low-Scaling Local and Fragment Self-Consistent Field Potentials in Molecular Systems

Werner, Martin

dc.contributor.advisor	Mata, Ricardo Prof. Dr.
dc.contributor.author	Werner, Martin
dc.date.accessioned	2018-01-04T10:21:01Z
dc.date.available	2018-01-04T10:21:01Z
dc.date.issued	2018-01-04
dc.identifier.uri	http://hdl.handle.net/11858/00-1735-0000-002E-E311-5
dc.identifier.uri	http://dx.doi.org/10.53846/goediss-6657
dc.language.iso	eng	de
dc.publisher	Niedersächsische Staats- und Universitätsbibliothek Göttingen	de
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.ddc	540	de
dc.title	Low-Scaling Local and Fragment Self-Consistent Field Potentials in Molecular Systems	de
dc.type	doctoralThesis	de
dc.contributor.referee	Mata, Ricardo Prof. Dr.
dc.date.examination	2017-11-24
dc.description.abstracteng	Due to the steep scaling of computational cost with increasing system size in self-consistent field calculations, approximations are required in order to make biomolecular applications amenable. Two approaches are presented and compared with this purpose in mind. On the one hand we have fragment approaches which split the system into smaller entities. The coupling can be included with varying accuracy. On the other hand, local density fitting approximations which exploit the physics of exchange contributions. These methods provide manifold applications such as the analysis of embedding schemes for QM/MM calculations or the linear scaling of hybrid density functionals. In the selectivity analysis of a cyanobacterial enzyme the use of local potentials could rule out electronic structure contributions as a steering factor and moved steric shielding into the focus of investigation.	de
dc.contributor.coReferee	Suhm, Martin Prof. Dr.
dc.subject.eng	Fragment Approaches	de
dc.subject.eng	Local Density Fitting	de
dc.subject.eng	Lipoxygenase Selectivity	de
dc.subject.eng	Self-Consistent Field Methods	de
dc.subject.eng	Fock Embedding	de
dc.identifier.urn	urn:nbn:de:gbv:7-11858/00-1735-0000-002E-E311-5-2
dc.affiliation.institute	Fakultät für Chemie	de
dc.subject.gokfull	Chemie (PPN62138352X)	de
dc.identifier.ppn	1010279637

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