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

We have constructed maximally-localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from LDA and tight-binding Bloch wave functions. Each occupied Wannier function can be associated with…

We investigate the work function (WF) variation of different Au crystallographic surface orientations with carbon atom adsorption. Ab-initio calculations within density-functional theory are performed on carbon deposited (100), (110), and…

An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method is used to perform all-electron calculations on the ground…

This work is devoted to incorporating into QFT the notion that particles and hence the particle states should be localizable in space. It focuses on the case of the Dirac field in 1+1 dimensional flat spacetime, generalizing a recently…

First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…

A quantum phase space with Wannier basis is constructed: (i) classical phase space is divided into Planck cells; (ii) a complete set of Wannier functions are constructed with the combination of Kohn's method and L\"owdin method such that…

The Frank-Wolfe (FW) method is a popular algorithm for solving large-scale convex optimization problems appearing in structured statistical learning. However, the traditional Frank-Wolfe method can only be applied when the feasible region…

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…

Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT…

Many new types of sensing or imaging surfaces are based on periodic thin films. It is explained how the response of those surfaces to partially coherent fields can be fully characterized by a set of functions in the wavenumber spectrum…

Topological phases, such as Chern insulators, are defined in terms of additive indices that are stable against the addition of trivial degrees of freedom. Such topology presents an obstruction to any Wannier representation, namely, the…

A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…

Many localization algorithms and systems have been developed by means of wireless sensor networks for both indoor and outdoor environments. To achieve higher localization accuracy, extra hardware equipments are utilized by most of the…

We designed ordered and disordered silicon (Si) nanowire structures and analyzed their optical performance using the finite-difference time-domain (FDTD) technique. We studied the orderness of nanowire structures by calculating scalar…

Cooperative localization for indoor WiFi networks have received little attention thus far. Many cooperative location algorithms exist for Wireless Sensor Network Applications but their suitability for WiFi based networks has not been…

The paper presents the group theory of best localized and symmetry-adapted Wannier functions in a crystal of any given space group G or magnetic group M. Provided that the calculated band structure of the considered material is given and…

Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…

Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

In this work, we propose using a unified representation, termed Factorized Features, for low-level vision tasks, where we test on Single Image Super-Resolution (SISR) and \textbf{Image Compression}. Motivated by the shared principles…