相关论文: Symmetry Conserving Maximally Projected Wannier Fu…
We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…
A robust, user-friendly, and automated method to determine quantum conductance in disordered quasi-one-dimensional systems is presented. The scheme relies upon an initial density- functional theory calculation in a specific geometry after…
We present an efficient first-principles approach for calculating Fermi surface averages and spectral properties of solids, and use it to compute the low-field Hall coefficient of several cubic metals and the magnetic circular dichroism of…
In this paper, we introduce one family of vectorial prolate spheroidal wave functions of real order $\alpha>-1$ on the unit ball in $R^3$, which satisfy the divergence free constraint, thus are termed as divergence free vectorial ball…
In this second paper in a series dedicated to developing efficient numerical techniques for the deblurring Cosmic Microwave Background (CMB) maps, we consider the case of asymmetric point spread functions (PSF). Although conceptually this…
The Fast Fourier Transform (FFT) is widely used in applications such as MRI, CT, and interferometry; however, because of its dependence on uniformly sampled data, it requires the use of gridding techniques for practical implementation. The…
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…
Programmable optical devices provide performance enhancement and flexibility to spatial multiplexing systems enabling transmission of tributaries in high-order eigenmodes of spatially-diverse transmission media, like multimode fiber (MMF).…
In the present paper, we introduce the multidimensional Clifford prolate spheroidal wave functions (CPSWFs) defined on the unit ball as eigenfunctions of a Clifford differential operator and provide a Galerkin method for their computation…
Motivated by the analysis of gapped periodic quantum systems in presence of a uniform magnetic field in dimension $d \le 3$, we study the possibility to construct spanning sets of exponentially localized (generalized) Wannier functions for…
Prolate spheroidal wave functions are an orthogonal family of bandlimited functions on $\mathbb{R}$ that have the highest concentration within a specific time interval. They are also identified as the eigenfunctions of a time-frequency…
It is proved that for general, not necessarily periodic quasi one dimensional systems, the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial…
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…
We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…
The WKB approximation plays an essential role in the development of quantum mechanics and various important results have been obtained from it. In this paper, we introduce another method, {\it the so-called uniform asymptotic…
For fixed $c,$ the Prolate Spheroidal Wave Functions (PSWFs) $\psi_{n, c}$ form a basis with remarkable properties for the space of band-limited functions with bandwidth $c$. They have been largely studied and used after the seminal work of…
Within this paper we outline a method able to generate truly minimal basis sets which describe either a group of bands, a band, or even just the occupied part of a band accurately. These basis sets are the so-called NMTOs, Muffin Tin…
We use the maximally-localized Wannier function method to study bonding properties in amorphous silicon. This study represents, to our knowledge, the first application of the Wannier-function analysis to a disordered system. Our results…
The maximally localized Wannier functions play a very important role in the study of chemical bonding, ballistic transport and strongly-correlated system, etc. A significant development in this branch was made in 1997 and conjectured that…