相关论文: Unfolding method for the first-principles LCAO ele…

In this paper, we take a fresh look at using spectral analysis for assessing locking phenomena in finite element formulations. We propose to "measure" locking by comparing the difference between eigenvalue and mode error curves computed on…

An ab initio downfolding method is formulated to construct low-dimensional models for correlated electrons. In addition to the band downfolding by constrained random phase approximation formulated for 3D models, screening away from the…

The rapid development of ab initio nuclear structure methods towards doubly open-shell nuclei, heavy nuclei and greater accuracy occurs at the price of evermore increased computational costs, especially RAM and CPU time. While most of the…

Accurate and efficient reconstruction techniques are essential in multiresolution analysis and image compression, particularly when the data are represented as cell averages. In this work, we present a non-separable progressive multivariate…

We present a two-step method specifically tailored for band structure calculation of the small-angle moir\'{e}-pattern materials which contain tens of thousands of atoms in a unit cell. In the first step, the self-consistent field…

We calculate the spectral weight of the one- and two-dimensional Hubbard models, by performing exact diagonalizations of finite clusters and treating inter-cluster hopping with perturbation theory. Even with relatively modest clusters (e.g.…

We explore the band structure and ballistic electron transport in twisted bilayer $\textrm{MoS}_2$ using Density Functional Theory (DFT). The sphagetti like bands are unfolded to generate band structures in the primitive unit cell of the…

Collider data must be corrected for detector effects ("unfolded") to be compared with many theoretical calculations and measurements from other experiments. Unfolding is traditionally done for individual, binned observables without…

This paper is concerned with orthonormal systems in real intervals, given with zero Dirichlet boundary conditions. More specifically, our interest is in systems with a skew-symmetric differentiation matrix (this excludes orthonormal…

We consider weighted algebras of holomorphic functions on a Banach space. We determine conditions on a family of weights that assure that the corresponding weighted space is an algebra or has polynomial Schauder decompositions. We study the…

We present exact results that give insight into how interactions lead to transport and superconductivity in a flat band where the electrons have no kinetic energy. We obtain bounds for the optical spectral weight for flat band…

A simple lattice model, recently introduced as a generalization of the Wako--Sait\^o model of protein folding, is used to investigate the properties of widely studied molecules under external forces. The equilibrium properties of the model…

Electron scattering provides a powerful tool to determine charge distributions and transition densities of nuclei. This tool will soon be available for short-lived neutron-rich nuclei. [Purpose] Beyond mean-field methods have been…

While General Fractional Calculus has successfully expanded the scope of memory operators beyond power-laws, standard formulations remain predominantly restricted to the half-line via Riemann-Liouville or Caputo definitions. This constraint…

An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…

Bands with non-trivial topological indices have a topological obstruction preventing them from being represented by exponentially localized Wannier states. Here, we propose a procedure to construct exponentially localized Wannier functions…

Band alignment between two materials is of fundamental importance for multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is the case with local density approximation (LDA) or…

Research on manifold learning within a density ridge estimation framework has shown great potential in recent work for both estimation and de-noising of manifolds, building on the intuitive and well-defined notion of principal curves and…

Although real materials are finite in size, electronic structure theory is built on the assumption of infinitely large solid, which led to a longstanding controversy: where is the vacuum level? Here, we introduce an analytic real-space…

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…