相关论文: A method to include the spin-fluctuation in the ab…
We calculate the dynamical spin-spin correlation functions of a Kondo dot coupled to two noninteracting leads held at different chemical potentials. To this end we generalize a recently developed real-time renormalization group method in…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…
Numerous correlated electron systems exhibit a strongly scale-dependent behavior. Upon lowering the energy scale, collective phenomena, bound states, and new effective degrees of freedom emerge. Typical examples include (i) competing…
Microscopic properties of low-energy spin dynamics in diluted magnetic semiconductor are addressed in a framework of the Kondo lattice model including random distribution of magnetic dopants. Based on the fluctuation-dissipation theorem, we…
We calculate the finite temperature single hole spectral function and the spin dynamic structure factor of spinfull one-dimensional Tomonaga-Luttinger liquid. Analytical expressions are obtained for a number of special cases. We also…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
We develop a functional renormalization group approach which describes the low-energy single-particle properties of the Anderson impurity model up to intermediate on-site interactions $U \lesssim 15 \Delta$, where $\Delta$ is the…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the $5f$ electron manifold is considered to consist of both localized and…
In many cases, the relativistic spin-orbit (SO) interaction is regarded to be small and can be treated using perturbation theory. The major obstacle on this route comes from the fact that the SO interaction can also polarize the electron…
The effect of spin fluctuations on the $\alpha$ (bcc) - $\gamma$ (fcc) - $\delta$ (bcc) structural phase transitions in iron is investigated with a tight-binding (TB) model. The orthogonal $d$-valent TB model is combined with thermodynamic…
We study the relation between the microscopic properties of a many-body system and the electron spectra, experimentally accessible by photoemission. In a recent paper [Phys. Rev. Lett. 114, 236402 (2015)], we introduced the "fluctuation…
A consistent microscopic theory of superconductivity for strongly correlated electronic systems is presented within the extended t-J-V model where the intersite Coulomb repulsion and the electron-phonon interaction are taken into account.…
A scheme is presented that is based on the alloy analogy model and allows to account for thermal lattice vibrations as well as spin fluctuations when calculating response quantities in solids. Various models to deal with spin fluctuations…
The microscopic knowledge of the structural, energetic, and electronic properties of scandium fluoride is still incomplete, despite the relevance of this material as an intermediate for the manufacturing of Al-Sc alloys. In a work based on…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…
A major challenge in using spin-flip time-dependent density functional theory (SF-TD-DFT) for spin-flip-down excitations is the presence of spin contamination. While several improved methods have been developed in the past, a simple and…
We develop a nonperturbative zero-temperature theory for the dynamic response functions of interacting one-dimensional spin-1/2 fermions. In contrast to the conventional Luttinger liquid theory, we take into account the nonlinearity of the…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
We present reliable many-body calculations for the t-t'-t''-U Hubbard model that explain in detail the results of recent angle-resolved photoemission experiments on electron-doped high-temperature superconductors. The origin of the…