相关论文: First-principles calculation of optical responses …

This work characterizes the structure of third and forth order WENO weights by deducing data bounded condition on third order polynomial approximations. Using these conditions, non-linear weights are defined for third and fourth order data…

Optical computing has emerged as a promising candidate for real-time and parallel continuous data processing. Motivated by recent progresses in metamaterial-based analog computing [Science 343, 160 (2014)], we theoretically investigate…

Maximally-localized Wannier functions (MLWFs) are widely employed as an essential tool for calculating the physical properties of materials due to their localized nature and computational efficiency. Projectability-disentangled Wannier…

In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B {\bf 56}, 12847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to the electronic polarization. In the case of layered…

In this article, firstly we develop a method for a type of difference equations, applicable to solve approximately a class of first order ordinary differential equation systems. In a second step, we apply the results obtained to solve a…

We present an alternative formalism for calculating the maximally localized Wannier functions in crystalline solids, obtaining an expression which is extremely simple and general. In particular, our scheme is exactly invariant under…

Nonlinear response functions, formulated as multipoint correlation functions or Volterra kernels, encode the dynamical and spectroscopic properties of physical systems and underpin a wide range of nonlinear transport and optical phenomena.…

Adaptive rational interpolation has been designed in the context of image processing as a new nonlinear technique that avoids the Gibbs phenomenon when we approximate a discontinuous function. In this work, we present a generalization to…

Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…

Magneto-optical response, i.e. optical response in the presence of a magnetic field, is commonly used for characterization of materials and in optical communications. However, quantum mechanical description of electric and magnetic fields…

We report one algorithm for simulating oxygen $K$-edge RIXS for weakly correlated systems, using maximally localized Wannier functions as the basis set. The $N$-electron wavefunction is formulated using the single Slater determinant, and…

We present an automated framework for the calculation of beam functions that describe collinear initial-state radiation at hadron colliders at next-to-next-to leading order (NNLO) in perturbation theory. By exploiting the infrared behaviour…

We report a theoretical scheme that enables the calculation of maximally localized Wannier functions in the formalism of projector-augmented-waves (PAW) which also includes the ultrasoft-pseudopotential (USPP) approach. We give a…

Complex oxide heterointerfaces and van der Waals heterostructures present two versatile but intrinsically different platforms for exploring emergent quantum phenomena and designing new functionalities. The rich opportunity offered by the…

We consider non-linear generalizations of fractal interpolating functions applied to functions of one and two variables. The use of such interpolating functions in resizing images is illustrated.

In addition to a plethora of emergent phenomena, the spatial topology of optical vortices enables an array of applications spanning communications to quantum photonics. Nonlinear optics is essential in this context, providing access to an…

We consider imaging of fast moving small objects in space, such as low earth orbit satellites, which are also rotating around a fixed axis. The imaging system consists of ground based, asynchronous sources of radiation and several passive…

The Hartree-Fock equations are modified to directly yield Wannier functions following a proposal of Shukla et al. [Chem. Phys. Lett. 262, 213-218 (1996)]. This approach circumvents the a posteriori application of the Wannier transformation…

The purpose of this paper is to introduce a very efficient algorithm for signal extrapolation. It can widely be used in many applications in image and video communication, e. g. for concealment of block errors caused by transmission errors…

This study introduces an approach for modeling unsteady transonic aerodynamics within a parametric space, using Volterra series to capture aerodynamic responses and machine learning to enable interpolation. The first- and second-order…