Related papers: Phase Space Wannier Functions in Electronic Struct…
The location of electrons governs phenomena ranging from chemical bonding and electric polarization to the topological classification of band insulators and the emergence of correlated states in quantum matter. While a prescription exists…
In this paper we present calculations on the electronic band structure of a two-dimensional lateral superlattice subject to a perpendicular magnetic field by employing a projection operator technique based on the ray-group of…
This paper presents an evaluation of the wave function coefficients for conformally coupled scalars at both one and two-loop levels at leading order in the coupling constant, in momentum space. We take cues from time-dependent interactions…
In this work, we discuss the resonance states of a quantum particle in a periodic potential plus a static force. Originally this problem was formulated for a crystal electron subject to a static electric field and it is nowadays known as…
Correlations and measures of entanglement in ground state wavefunctions of relativistic quantum field theories are spatially localized over length scales set by the mass of the lightest particle. We utilize this localization to design…
We develop the semiconductor Wannier equations (SWEs), a real-time, real-space formulation of ultrafast light-matter dynamics in crystals, by deriving the equations of motion for the electronic reduced density matrix in a localized Wannier…
We introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribution. This modified Wannierisation scheme is less prone to…
We revisit the three-body problem in quantum mechanics in two and three dimensions, generating both exact eigenvalues and eigenvectors of the Hamiltonian and a series of approximate solutions as calculated with a variety of different…
We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs posses improved symmetry and…
We propose a numerical method using the discrete variable representation (DVR) for constructing real-valued Wannier functions localized in a unit cell for both symmetric and asymmetric periodic potentials. We apply these results to finding…
Based on our recently proposed plane wave framework, we theoretically study the localized-extended transition in the one dimensional incommensurate systems with cosine type of potentials, which are in close connection to many recent…
We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each Wannier function using a generalized density functional perturbation…
To quantify the effect of decoherence in quantum measurements, it is desirable to measure not merely the square modulus of the spatial wavefunction, but the entire density matrix, whose phases carry information about momentum and how pure…
The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…
The construction of optimally localized Wannier functions (and Wannier functions in general) for a Chern insulator has been considered to be impossible owing to the fact that the second moment of such functions is generally infinite. In…
We present Wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread…
The original Wigner function provides a way of representing in phase space the quantum states of systems with continuous degrees of freedom. Wigner functions have also been developed for discrete quantum systems, one popular version being…
A method is proposed to find the wave function of an electron moving infinitely in the field of an arbitrary 1D layer structure with two different homogeneous semi-infinite boundaries. It is shown that in general the problem reduces to…
We introduce a new basis function (the spherical gaussian) for electronic structure calculations on spheres of any dimension $D$. We find \alert{general} expressions for the one- and two-electron integrals and propose an efficient…
The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional gaussoids written in the relative four-body coordinates $r_{12},…