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Aufsatz
Relativistic atomic level calculations with nuclei carrying additional fractional charges
(1983)
One-electron energy levels and wavelengths have been calculated for Na-like ions whose nuclei carry quarks with additional charges ±e/3, ±2e/3. The calculations are based on relativistic self-consistent field procedures. The deviations from experimental values exhibit regularities which allow an extrapolation for the wavelengths of 3s - 3p, 3s - 4p, 3p - 3d, and 3p - 4s transitions for the nuclear charge Z = 11± 1/3, ±2/3. A number of transitions are found in the region of visible light which could be used in an ...
Dissertation
Development and applications of density matrix functional theory of generalized Hubbard Models
(2012-01-25)
In dieser Doktorarbeit wird eine akkurate Methode zur Bestimmung von Grundzustandseigenschaften stark korrelierter Elektronen im Rahmen von Gittermodellen entwickelt und angewandt. In der Dichtematrix-Funktional-Theorie (LDFT, vom englischen lattice density functional theory) ist die Ein-Teilchen-Dichtematrix γ die fundamentale Variable. Auf der Basis eines verallgemeinerten Hohenberg-Kohn-Theorems ergibt sich die Grundzustandsenergie Egs[γgs] = min° E[γ] durch die Minimierung des Energiefunktionals E[γ] bezüglich ...
Aufsatz
Estimation of the ground state correlation energy for isoelectronic series of 2 to 20 electrons
(1987)
Correlation energies for all isoelectronic sequences of 2 to 20 electrons and Z = 2 to 25 are obtained by taking differences between theoretical total energies of Dirac-Fock calculations and experimental total energies. These are pure relativistic correlation energies because relativistic and QED effects are already taken care of. The theoretical as well as the experimental values are analysed critically in order to get values as accurate as possible. The correlation energies obtained show an essentially consistent ...
Dissertation
Visualizing the electronic structure of small molecules with rovibronic photon emission spectroscopy
(2018)
A key in understanding the fundamental structure of atoms and molecules has been their absorption and emission of electromagnetic radiation across all spectral ranges. The observation of discrete line spectra contributed to the development of core concepts in quantum mechanics and thus the modern picture of physical processes occurring at small scales. The ongoing refinement of both experimental and theoretical methods in spectroscopy allows to deal with succeedingly more complex systems in different interactions to ...
Dissertation
Relativistic LCAO with Minimax Principle and New Balanced Basis Sets
(2011-01-13)
Relativistic density functional theory is widely applied in molecular calculations with heavy atoms, where relativistic and correlation effects are on the same footing. Variational stability of the Dirac Hamiltonian is a very important field of research from the beginning of relativistic molecular calculations on, among efforts for accuracy, efficiency, and density functional formulation, etc. Approximations of one- or two-component methods and searching for suitable basis sets are two major means for good projection ...
Aufsatz
Inclusive probability calculations for the K-vacancy transfer in collisions of S{^15+} on Ar
(1992)
Using the single-particle amplitudes from a 20-level coupled-channel calculation with ab initio relativistic self consistent LCAO-MO Dirac-Fock-Slater energy eigenvalues and matrix elements we calculate within the frame of the inclusive probability formalism impact-parameter-dependent K-hole transfer probabilities. As an example we show results for the heavy asymmetric collision system S{^15+} on Ar for impact energies from 4.7 to 16 MeV. The inclusive probability formalism which reinstates the many-particle aspect ...
Dissertation
Analytical Study of Light Propagation in Highly Nonlinear Media
(2009-08-17)
The present dissertation is devoted to the construction of exact and approximate analytical solutions of the problem of light propagation in highly nonlinear media. It is demonstrated that for many experimental conditions, the problem can be studied under the geometrical optics approximation with a sufficient accuracy. Based on the renormalization group symmetry analysis, exact analytical solutions of the eikonal equations with a higher order refractive index are constructed. A new analytical approach to the construction ...
Dissertation
Asymmetric magnetization reversal processes in exchange-biased microstructures
(2023)
Over the last decades, the exchange bias (EB) effect has captured the attention of the research community striving for high-density logic memory devices and sensitive sensor technologies based on bi-, multilayered, or patterned magnetic thin film systems. Macroscopically, the EB manifests in a horizontal shift of the ferromagnetic remagnetization loop and an enhancement of the coercivity, both connected to the induced unidirectional anisotropy (UDA) at the exchange-coupled ferromagnetic/antiferromagnetic interface. ...
Dissertation
Ultraschnelle kohärente Kontrollmethoden für die nichtlineare Mikroskopie und Spektroskopie
(2023-11-28)
Ultrakurze Laserpulse im Nanojoule-Energiebereich auf der Femto- bis Pikosekunden-Zeitskala ermöglichen die Erzeugung immenser Feldstärken bei Fokussierung auf wenige Quadratmikrometer Fläche. In diesem Szenario wirken starke Kräfte auf die Elektronensysteme von Atomen und Molekülen im Fokus ein, so dass sich die linearen optischen Eigenschaften von Stoffen ändern können – nichtlineare Eigenschaften treten zutage. Mit einem Pulsformer kann auf die breiten Spektren ultrakurzer Laserpulse per spektraler Phasenmodulation ...
Dissertation
Towards the investigation of ultrafast dynamics in chiral systems using free-electron lasers
(2024)
Chiral molecules are life’s building blocks, making the study of their ultrafast processes a pursuit across various fundamental research fields. The results presented in this dissertation contain methodological, technical and scientific advancements that pave the way for future time-resolved, site-specific investigations into chiral photochemistry of randomly orientated molecules, using photoelectron circular dichroism and free-electron lasers. The high-repetitionrate free-electron lasers EuXFEL and FLASH2 will soon ...