Related papers: Self-consistent supercell approach to alloys with …
In this work, we present a nonlocal expansion scheme to study correlated electron systems aiming at a better description of its spatial fluctuations at all length scales. Taking the nonlocal coupling as a perturbation to the local degrees…
We use a functional integral formalism developed earlier for the pure Luttinger liquid (LL) to find an exact representation for the electron Green function of the LL in the presence of a single backscattering impurity. This allows us to…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
The nonequilibrium Green's function (NEGF) method is often used to predict transport in atomistically resolved nanodevices and yields an immense numerical load when inelastic scattering on phonons is included. To ease this load, this work…
In this paper, we consider an approximation method, and a novel general analysis, for second-order elliptic differential equations with heterogeneous multiscale coefficients. We obtain convergence of the Generalized Multi-scale Finite…
A local moment approach is developed for the single-particle excitations of a symmetric Anderson impurity model (AIM), with a soft-gap hybridization vanishing at the Fermi level with a power law r > 0. Local moments are introduced…
Single-particle resonances in the continuum are crucial for studies of exotic nuclei. In this study, the Green's function approach is employed to search for single-particle resonances based on the relativistic-mean-field model. Taking…
A new theoretical framework for the nonequilibrium Green's function (NEGF) scheme is presented to account for the discrete nature of impurities doped in semiconductor nanostructures. The short-range part of impurity potential is included as…
The method of the quasiclassical Green's function is used to determine the equilibrium properties of one-dimensional (1D) interacting Fermi systems, in particular, the bulk and the local (near a hard wall) density of states. While this is a…
The local and overall responses of nonlinear composites are classically investigated by the Finite Element Method. We propose an alternate method based on Fourier series which avoids meshing and which makes direct use of microstructure…
We generalize the family of approximate momentum average methods to formulate a numerically exact, convergent hierarchy of equations whose solution provides an efficient algorithm to compute the Green's function of a particle dressed by…
In this study, we introduce a novel implementation of density functional theory integrated with single-site dynamical mean-field theory to investigate the complex properties of strongly correlated materials. This comprehensive…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
We present an operational method to determine the 'locally preferred structure'' of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the…
Using the triangular-lattice extended Hubbard model as a test system, we compare $GW$+EDMFT results for the recently proposed self-consistency scheme with causal auxiliary fields to those obtained from the standard implementation which…
We address the question of the degree of spatial non-locality of the self energy in the iron-based superconductors, a subject which is receiving considerable attention. Using LiFeAs as a prototypical example, we extract the self energy from…
The electronic structure near a single classical magnetic impurity in a superconductor is determined using a fully self-consistent Koster-Slater algorithm. Localized excited states are found within the energy gap which are half electron and…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself…