Related papers: Comment on: Locally self-consistent embedding appr…
This work introduces a reduced-order model for plate structures with periodic micro-structures by coupling self-consistent clustering analysis (SCA) with the Lippmann-Schwinger equation, enabling rapid multiscale homogenisation of…
Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When the defect or adsorbent is charged, a jellium counter…
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…
For the treatment of interacting electrons in crystal lattices approximations based on the picture of effective sites, coupled in a self-consistent fashion, have proven very useful. Particularly in the presence of strong local correlations,…
This paper deals with two related problems, namely distance-preserving binary embeddings and quantization for compressed sensing . First, we propose fast methods to replace points from a subset $\mathcal{X} \subset \mathbb{R}^n$, associated…
We study delocalization transition in a one-dimensional electron system with quenched disorder by using supersymmetric (SUSY) methods. Especially we focus on effects of nonlocal correlation of disorder, for most of studies given so far…
We show that a discrete tight-binding model representing either a random or a quasiperiodic array of bonds, can have the entire energy spectrum or a substantial part of it absolutely continuous, populated by extended eigenfunctions only,…
We present an explicit method for simulating stochastic differential equations (SDEs) that have variable diffusion coefficients and satisfy the detailed balance condition with respect to a known equilibrium density. In Tupper and Yang…
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 analyze the embedding cell method, an algorithm which has been developed for the numerical homogenization of metal-ceramic composite materials. We show the convergence of the iteration scheme of this algorithm and the…
This study deals with cubic crystals where the contents of the simple cubic unit cells are close to n$\times$n$\times$n-bcc sublattices ($n$ = 2: diamond- and zinc-blende type, $n$ = 3: $\gamma$-brasses). First-principle results on the…
In this paper we extend previous results on convergent perturbative solutions of the Schroedinger equation of a class of periodically time-dependent two-level systems. The situation treated here is particularly suited for the investigation…
In the framework of the many-electron s-d exchange model and Hubbard model, self-consistent equations are derived for the one-particle retarded Green's function in the many-electron Hubbard X-operator representation. We analyze the general…
Geometrical disorder is present in many physical situations giving rise to eigenvalue problems. The simplest case of diffusion on a random lattice with fluctuating site connectivities is studied analytically and by exact numerical…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
Given a finite set of local constraints, we seek a cellular automaton (i.e., a local and uniform algorithm) that self-stabilises on the configurations that satisfy these constraints. More precisely, starting from a finite perturbation of a…
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each…
We present the method of the self-consistent calculation of thermodynamical and correlation functions. This approach is based on the GRPA (generalized random phase approximation) scheme with the inclusion of the mean field corrections.…
It has become increasingly clear that a full understanding of the physics of electrons in disordered systems requires an approach in which both disorder and interactions are taken into account. Work on small numbers of electrons has…