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1	Chemical bonding analysis of complex solids in real space from the projector augmented-wave method Golub, Pavlo 22 August 2017 (has links) (PDF) Quantum mechanics became a foundation for incessant development of versatile computational methods for analysis of chemical and physical properties of molecules and crystals. A huge progress has been made in the fifield of density functional theory, since nowadays this theory offers the best compromise between precision of results and efficiency fiof computation. The chemical bonding analysis can be easily performed with real space methods based on chemical concepts introduced via partitioning of real space into chemically meaningful domains, since the orbital based approach is not well applicable due to the delocalized nature of plane waves. However the practical usage of those methods often requires a signifificant amount of computational resources. Some methods require the evaluation of so called domain overlap matrices, that is a formidable task for complex and low-symmetry systems. In the present research the author enables the investigation of complex solid compounds with real space chemical bonding indicators by introducing the derivation of the expression for the evaluation of the domain overlap matrix elements from the projected-augmented wave method. The corresponding program module was developed, which is capable to perform the real space chemical bonding analysis with a number of methods, like electron localizability indicators, electron localization function, localization/delocalization indices and domain averaged Fermi hole orbitals. The efficiency and the accuracy of the developed implementation is demonstrated by the comparison with the domain overlap matrix elements evaluation from the full-potential linearized augmented plane wave method on a set of simple compounds with three atoms per primitive cell at most. A set of complex periodic structures is analyzed and the capability of the present implementation to unravel intricate chemical bonding patterns is demonstrated. Chemische Bindungsanalyse projektor augmented-wave Methode Quantentheorie der Atome in Molekülen Delokalisierungsindizes Festkörperchemie chemical bonding analysis projector augmented-wave method quantum theory of atoms s in molecules delocalization indices solid state chemistry ddc:540 rvk:VE 5307
2	Chemical bonding analysis of complex solids in real space from the projector augmented-wave method Golub, Pavlo 11 August 2017 (has links) Quantum mechanics became a foundation for incessant development of versatile computational methods for analysis of chemical and physical properties of molecules and crystals. A huge progress has been made in the fifield of density functional theory, since nowadays this theory offers the best compromise between precision of results and efficiency fiof computation. The chemical bonding analysis can be easily performed with real space methods based on chemical concepts introduced via partitioning of real space into chemically meaningful domains, since the orbital based approach is not well applicable due to the delocalized nature of plane waves. However the practical usage of those methods often requires a signifificant amount of computational resources. Some methods require the evaluation of so called domain overlap matrices, that is a formidable task for complex and low-symmetry systems. In the present research the author enables the investigation of complex solid compounds with real space chemical bonding indicators by introducing the derivation of the expression for the evaluation of the domain overlap matrix elements from the projected-augmented wave method. The corresponding program module was developed, which is capable to perform the real space chemical bonding analysis with a number of methods, like electron localizability indicators, electron localization function, localization/delocalization indices and domain averaged Fermi hole orbitals. The efficiency and the accuracy of the developed implementation is demonstrated by the comparison with the domain overlap matrix elements evaluation from the full-potential linearized augmented plane wave method on a set of simple compounds with three atoms per primitive cell at most. A set of complex periodic structures is analyzed and the capability of the present implementation to unravel intricate chemical bonding patterns is demonstrated. info:eu-repo/classification/ddc/540 ddc:540
3	Elucidation of Unconventional Bonding in Lithium Organic Compounds / Untersuchung unkonventioneller Bindungssituationen in lithiumorganischen Verbindungen Ott, Holger 28 April 2009 (has links) No description available. 540 Chemie Mathematics and Computer Science Röntgenbeugung Quantentheorie der Atome in Molekülen Lithiumorganische Verbindungen Picolyllithium Benzyllithium Trimethylsilylmethyllithium X-ray Diffraction Quantum Theory of Atoms in Molecules Lithium Organic Compounds Picolyllithium Benzyllithium Trimethylsilylmethyllithium 35.11 35.25 35.44 35.59 35.60 35.90 SP 000: Strukturchemie STJ 250: Lithium {Anorganische Chemie} STJ 300: Natrium {Anorganische Chemie} STL100

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