相关论文: Symmetry Conserving Maximally Projected Wannier Fu…

We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…

We present a formulation of the density-functional theory + Hubbard model (DFT+U) method that is self-consistent over the choice of Hubbard projectors used to define the correlated subspaces. In order to overcome the arbitrariness in this…

We present a local Fourier slice equation that enables local and sparse projection of a signal. Our result exploits that a slice in frequency space is an iso-parameter set in spherical coordinates. Therefore, the projection of suitable…

We develop new accelerated first-order algorithms in the Frank-Wolfe (FW) family for minimizing smooth convex functions over compact convex sets, with a focus on two prominent constraint classes: (1) polytopes and (2) matrix domains given…

We consider the classical setting of optimizing a nonsmooth Lipschitz continuous convex function over a convex constraint set, when having access to a (stochastic) first-order oracle (FO) for the function and a projection oracle (PO) for…

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…

The prolate spheroidal wave functions, which are a special case of the spheroidal wave functions, possess a very surprising and unique property [6]. They are an orthogonal basis of both $L^2(-1,1)$ and the Paley-Wiener space of bandlimited…

A singular flat band(SFB), a distinct class of the flat band, has been shown to exhibit various intriguing material properties characterized by a geometric quantity of the Bloch wave function called the quantum distance. We present a…

In this work, we first give various explicit and local estimates of the eigenfunctions of a perturbed Jacobi differential operator. These eigenfunctions generalize the famous classical prolate spheroidal wave functions (PSWFs), founded in…

Central Force Optimization (CFO) is a new nature-inspired deterministic multi-dimensional search and optimization metaheuristic based on the metaphor of gravitational kinematics. CFO is applied to the PBM antenna benchmark suite and the…

We report a $k$-point extension of the second-order co-iterative augmented Hessian (CIAH) algorithm, termed $k$-CIAH, for Pipek-Mezey (PM) localization of Wannier functions (WFs). By exploiting an efficient evaluation of the Hessian-vector…

A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…

Signal Reconstruction is one of the most important problem in signal processing. This paper proposes a novel signal reconstruction method based on the prolate spherical wave functions (PSWFs) and maximum correntropy criterion (MCC). The…

Maximizing submodular functions under cardinality constraints lies at the core of numerous data mining and machine learning applications, including data diversification, data summarization, and coverage problems. In this work, we study this…

The Shirley reduced basis (SRB) represents the periodic parts of Bloch functions as linear combi- nations of eigenvectors taken from a coarse sample of the Brillouin zone, orthogonalized and reduced through proper orthogonal decomposition.…

We introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have been shown to yield highly accurate fundamental band gaps,…

A systematic technique to bound factor-revealing linear programs is presented. We show how to derive a family of upper bound factor-revealing programs (UPFRP), and show that each such program can be solved by a computer to bound the…

We investigate the localization properties of independent electrons in a periodic background, possibly including a periodic magnetic field, as e.g. in Chern insulators and in Quantum Hall systems. Since, generically, the spectrum of the…

Wannier functions have widespread utility in condensed matter physics and beyond. Topological physics, on the other hand, has largely involved the related notion of compactly-supported Wannier-type functions, which arise naturally in flat…

Fourier Ptychographic Microscopy (FPM) is an imaging procedure that overcomes the traditional limit on Space-Bandwidth Product (SBP) of conventional microscopes through computational means. It utilizes multiple images captured using a low…