Related papers: Selectively Localized Wannier Functions
We report one algorithm for simulating oxygen $K$-edge RIXS for weakly correlated systems, using maximally localized Wannier functions as the basis set. The $N$-electron wavefunction is formulated using the single Slater determinant, and…
Working in the Wannier representation, we derive an expression for the orbital magnetization of a periodic insulator. The magnetization is shown to be comprised of two contributions, an obvious one associated with the internal circulation…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
Simulating a Gaussian process requires sampling from a high-dimensional Gaussian distribution, which scales cubically with the number of sample locations. Spectral methods address this challenge by exploiting the Fourier representation,…
Following a general method proposed earlier, we construct here Wigner functions defined on coadjoint orbits of a class of semidirect product groups. The groups in question are such that their unitary duals consist purely of representations…
The Wigner function for one and two-mode quantum systems is explicitely expressed in terms of the marginal distribution for the generic linearly transformed quadratures. Then, also the density operator of those systems is written in terms…
We consider a randomization of a function on $\mathbb R^d$ that is naturally associated to the Wiener decomposition and, intrinsically, to the modulation spaces. Such randomized functions enjoy better integrability, thus allowing us to…
A method to separate a Slater determinant wave function with a two-center neck structure into spatially localized subsystems is proposed, and its potential applications are presented. An orthonormal set of spatially localized…
Bayesian optimization has proven to be a highly effective methodology for the global optimization of unknown, expensive and multimodal functions. The ability to accurately model distributions over functions is critical to the effectiveness…
Recent work introduced a unified framework for steerable and directional wavelets in two and three dimensions that ensures many desirable properties, such as a multi-scale structure, fast transforms, and a flexible angular localization. We…
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…
In this work we investigate Wigner localization at very low densities by means of the exact diagonalization of the Hamiltonian. This yields numerically exact results. In particular, we study a quasi-one-dimensional system of two electrons…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
We consider multi-variate signals spanned by the integer shifts of a set of generating functions with distinct frequency profiles and the problem of reconstructing them from samples taken on a random periodic set. We show that such a…
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…
We review the derivation of the effective Dirac equation for ultracold atoms in one-dimensional bichromatic optical lattices, following the proposal by Witthaut et al. Phys. Rev. A 84, 033601 (2011). We discuss how such a derivation - based…
Justification of tight-binding model from Schroedinger formalism for various topologies of position-based semiconductor qubits is presented in this work. Simplistic tight-binding model allows for description of single-electron devices at…
We reduce Dirac's spinor formalism for a spin 1/2 particle to a complex wavefunction description in curved spacetimes. We consider a localized fermionic particle in curved spacetimes and perform an expansion in terms of the acceleration and…
We present a detailed study of the use of localized spherical-wave basis sets, first introduced in the context of linear-scaling, in first-principles density-functional calculations. Several parameters that control the completeness of this…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…