In this work a systematic method for determining correlated wavefunctions of extended systems in the ground state as well as in excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of finite molecules. Using localized Hartree-Fock (HF) orbitals (both occupied and virtual ones), an effective Hamiltonian which can easily be transferred from finite to infinite systems is built up. Correlation corrections to the matrix elements of the effective Hamiltonian are derived from clusters using an incremental scheme. To treat the correlation effects, multireference configuration interaction (MRCI) calculations with singly and doubly excited configurations (SD) are performed. This way one is able to generate both valence and conduction bands where all correlation effects in the excited states as well as in the ground state of the system are taken into account. An appropriate size-extensivity correction to the MRCI(SD) correlation energies is developed which takes into account the open-shell character of the excited states. This approach is applicable to a wide range of polymers and crystals. In the present work trans-polyacetylene is chosen as a test system. The corresponding band structure is obtained with the correlation of all electrons in the system being included on a very high level of sophistication. The account of correlation effects leads to substantial shifts of the "center-of-mass" positions of the bands (valence bands are shifted upwards and conduction bands downwards) and a flattening of all bands compared to the corresponding HF band structure. The method reaches the quantum-chemical level of accuracy. Further an extention of the above approach to excitons (optical excitations) in crystals is developed which allows to use standard quantum-chemical methods to describe the electron-hole pairs and to finally obtain excitonic bands.

In dieser Arbeit wird das eindimensionale Kondo-Gitter-Modell untersucht, das die Wechselwirkung eines Gitters lokaler magnetischer Momente mit unkorrelierten Leitungselektronen beschreibt. Mit Hilfe der Methode der kontinuierlichen unitären Transformationen (Flussgleichungen) wird das Modell im Parameterbereich schwacher Wechselwirkungsstärke betrachtet. In diesem Bereich zeigt das Modell so genanntes Luttinger-Flüssigkeitsverhalten. Im Rahmen der Flussgleichungsmethode wird der Hamilton-Operator auf ein effektives Modell abgebildet, in dem Elektronen und Spinmomente vollständig entkoppelt sind. Das Resultat dieses Prozesses ist ein Modell, das ein nichtwechselwirkendes Elektronengas und eine Heisenberg-Spinkette beschreibt. Das Eigenwertproblem der Heisenberg-Kette wird im Rahmen einer Schwinger-Boson-Molekularfeld-Theorie beschrieben. Zur Charakterisierung der Grundzustandseigenschaften des eindimensionalen Kondo-Gitter-Modells wurden verschiedene Erwartungswerte und Korrelationsfunktionen betrachtet. Neben statischen Größen, wie der Ladungskorrelationsfunktion der Elektronen oder der Spinkorrelationsfunktion der lokalen Spinmomente, werden dynamische Größen, wie die elektronische Zustandsdichte oder die dynamischen Spinstrukturfaktoren der Elektronen und der lokalen Spinmomente, berechnet. / The one-dimensional Kondo lattice model is investigated. This model describes the interaction between a lattice of local magnetic moments and uncorrelated conduction electrons. It is studied by means of the continuous unitary transformation's method (flow equations) within the parameter regime of weak interaction strength. Here the model shows so called Luttinger liquid behaviour. Within the framework of the flow equation's method the original Hamiltonian is mapped on an effective model, where electrons and local moments are completely decoupled. The result of this process is a model describing a non-interacting electron gas and a Heisenberg spin chain. The eigenvalue problem of the Heisenberg chain is described within a Schwinger bosons molecular field theory. In order to characterise the ground state properties of the one-dimensional Kondo lattice model different expectation values and correlation functions are investigated. Beside static properties like the charge correlation function of the electrons or the local moment's spin correlation function, dynamic properties are determined, like the electronic density of states or the dynamic spin structure factor of both the electrons and the local moments.

Im Rahmen dieser Arbeit wurden die Kondo-Gitter YbT2Si2 (T = Rh, Ir, Co) und CeTPO (T = Ru, Os, Fe, Co) untersucht. In diesen Systemen treten starke ferromagnetische Korrelationen der 4f-Momente zusammen mit ausgeprägter Kondo-Wechselwirkung auf, deren theoretische Beschreibung bislang sehr kontrovers diskutiert wird. Diese Arbeit liefert damit einen essentiellen experimentellen Beitrag zur Physik von ferromagnetischen Kondo-Gittern. So konnten qualitativ hochwertige Einkristalle von YbRh2Si2 hergestellt und erstmalig an einem Schwere-Fermion-System deren kritische Fluktuationen um den magnetischen Phasenübergang analysiert werden. Weiterhin konnte das bis dahin unverstandene Auftreten einer Elektron-Spin-Resonanz (ESR)-Linie in YbT2Si2 auf ferromagnetische Korrelationen zurückgeführt werden. Außerdem wurde mit CeFePO ein neues Schwere-Fermion-System mit starken ferromagnetischen Korrelationen entdeckt sowie mit dem isoelektronischen CeRuPO der seltene Fall eines ferromagnetisch geordneten Kondo-Gitters realisiert. / Within the context of this thesis the Kondo lattices YbT2Si2 (T = Rh, Ir, Co) and CeTPO (T = Ru, Os, Fe, Co) were investigated. In these systems strong ferromagnetic correlations of the 4f-moments together with pronounced Kondo interactions are present, whose theoretical description are pres-ently controversial discussed. Therefore, this work gives an essential experimental contribution to the physics of ferromagnetic Kondo lattices. The main results include the growth of high-quality single crystals of YbRh2Si2 and the first analysis of the critical fluctuations around the magnetic phase transition in a heavy fermion system. Furthermore, the unexpected observation of an electron spin resonance in YbT2Si2 could be ascribed to ferromagnetic correlations. Moreover, a new heavy fermion system CeFePO with strong ferromagnetic correlations was found and with the isoelec-tronic CeRuPO the rare case of a ferromagnetic Kondo-lattice discovered.