Related papers: Population Analysis with Wannier Orbitals
We generalize the Wannier interpolation of the electron-phonon matrix elements to the case of polar-optical coupling in polar semiconductors. We verify our methodological developments against experiments, by calculating the widths of the…
A large body of knowledge about magnetism is attained from models of interacting spins, which usually reside on magnetic ions. Proposals beyond the ionic picture are uncommon and seldom verified by direct observations in conjunction with…
We study reaction-diffusion particle systems with several interaction mechanisms. As the number of particles tends to infinity, the system admits a mean-field limit describing the bulk behaviour. We focus on determining the propagation…
We study the conditions for Bloch bands to be spanned by symmetric and strictly compact Wannier states that have zero overlap with all lattice sites beyond a certain range. Similar to the characterization of topological insulators in terms…
We study a one-dimensional model of disordered electrons (also relevant for random spin chains), which exhibits a delocalisation transition at half-filling. Exact probability distribution functions for the Wigner time and transmission…
We develop a formalism for the calculation of the frequency band structure of a phononic crystal consisting of non-overlapping elastic spheres, characterized by Lam\'e coefficients which may be complex and frequency dependent, arranged…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…
The calculation of quasi-particle spectra based on the GW approximation is extended to systems of hundreds of atoms, thus expanding the size range of current approaches by more than one order of magnitude. This is achieved through an…
In a tight-binding lattice model with $n$ orbitals (single-particle states) per site, Wannier functions are $n$-component vector functions of position that fall off rapidly away from some location, and such that a set of them in some sense…
We obtain explicit expressions for the correlation functions of transmission and reflection coefficients of coherent electronic waves propagating through a disordered quasi-one-dimensional medium with purely elastic diffusive scattering in…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
Population annealing is an efficient sequential Monte Carlo algorithm for simulating equilibrium states of systems with rough free energy landscapes. The theory of population annealing is presented, and systematic and statistical errors are…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
The quantum superposition principle has been extensively utilized in the quantum mechanical description of the bonding phenomenon. It explains the emergence of delocalized molecular orbitals and provides a recipe for the construction of…
The vast majority of compact binary mergers in the Universe produce gravitational waves that are too weak to yield unambiguous detections; they are unresolved. We present a method to infer the population properties of compact binaries --…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
We study the Wigner distributions for a physical electron, which reveal the multidimensional images of the electron. The physical electron is considered as a composite system of a bare electron and photon. The Wigner distributions for…
We study the inverse problem of constructing an appropriate Hamiltonian from a physically reasonable set of orthogonal wave functions for a quantum spin system. Usually, we are given a local Hamiltonian and try to characterize the relevant…
Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…