相关论文: Partly occupied Wannier functions: Construction an…

We develop a systematic coarse graining procedure for systems of $N$ qubits. We exploit the underlying geometrical structures of the associated discrete phase space to produce a coarse-grained version with reduced effective size. Our…

The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…

We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and…

The Wigner crystal of composite fermions is a strongly correlated state of complex emergent particles, and therefore its unambiguous detection would be of significant importance. Recent observation of optical resonances in the vicinity of…

The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…

Some fractional quantum Hall states observed in experiments may be described by first-quantized wavefunctions with special clustering properties like the Moore-Read Pfaffian for filling factor nu = 5/2. This wavefunction has been…

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…

Resource allocation plays a central role in many networked systems such as smart grids, communication networks and urban transportation systems. In these systems, many constraints have physical meaning and having feasible allocation is…

Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like…

This paper presents a novel multi-scale method for elliptic partial differential equations with arbitrarily rough coefficients. In the spirit of numerical homogenization, the method constructs problem-adapted ansatz spaces with uniform…

We propose a greedy algorithm for the compression of Wannier functions into Gaussian-polynomials orbitals. The so-obtained compressed Wannier functions can be stored in a very compact form, and can be used to efficiently parameterize…

We introduce a diagrammatic quantum field formalism for the evaluation of normalized expectation values of operators, and suitable for systems with localized electrons. It is used to develop a convergent series expansion for the energy in…

In this paper we study the problem of computing wavelet coefficients of compactly supported functions from their Fourier samples. For this, we use the recently introduced framework of generalized sampling. Our first result demonstrates that…

We consider a one-dimensional totally asymmetric exclusion process on a ring with extended inhomogeneities, consisting of several segments with different hopping rates. Depending upon the underlying inhomogeneity configurations and for…

A recently introduced representation by a set of Wang tiles -- a generalization of the traditional Periodic Unit Cell based approach -- serves as a reduced geometrical model for materials with stochastic heterogeneous microstructure,…

Future wireless networks need to support the increasing demands for high data rates and improved coverage. One promising solution is sectorization, where an infrastructure node is equipped with multiple sectors employing directional…

Fractional programming (FP) plays a crucial role in wireless network design because many relevant problems involve maximizing or minimizing ratio terms. Notice that the maximization case and the minimization case of FP cannot be converted…

We present an efficient machine learning framework for detection and classification of nanoparticles on surfaces that are detected in the far-field with Coherent Fourier Scatterometry (CFS). We study silicon wafers contaminated with…

In order to improve the already existing models that are used extensively in bio sciences and applied sciences research, a new class of Weighted Power function distribution (WPFD) has been proposed with its various properties and different…

Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…