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

A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…

An adaptive interpolation scheme is proposed to accurately calculate the wideband responses in electromagnetic simulations. In the proposed scheme, the sampling points are first carefully divided into several groups based on their responses…

We present a numerical weak-lensing analysis that is fully relativistic and non-perturbative for the scalar part of the gravitational potential and first-order in the vector part, frame dragging. Integrating the photon geodesics backwards…

With a Bayesian approach, the linear optics correction algorithm for storage rings is revisited. Starting from the Bayes' theorem, a complete linear optics model is simplified as "likelihood functions" and "prior probability distributions".…

This work is concerned with the kernel-based approximation of a complex-valued function from data, where the frequency response function of a partial differential equation in the frequency domain is of particular interest. In this setting,…

Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this…

In the field of orbital dynamics and orbital transport, a particularly important quantity is the so-called orbital Hall conductivity (OHC), which is expressed in terms of operators of velocity and orbital angular momentum (OAM). To overcome…

Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…

We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…

We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…

A very simple and efficient local variational iteration method for solving problems of nonlinear science is proposed in this paper. The analytical iteration formula of this method is derived first using a general form of first order…

Numerical interpolation techniques are widely employed for calculating large rational functions in scattering amplitude computations. It has been observed in recent years that these rational functions greatly simplify upon partial…

In this paper, an algorithm for construction of multiple sets of two dimensional (2D) or matrix unipolar (optical) orthogonal codes has been proposed. Representations of these 2D codes in difference of positions representation (DoPR) have…

This paper is devoted to studying the first-order variational analysis of non-convex and non-differentiable functions that may not be subdifferentially regular. To achieve this goal, we entirely rely on two concepts of directional…

Here we present an efficient method for finding and using a nonlocal symmetry admitted by a rational second order ordinary differential equation (rational 2ODE) in order to find a Liouvillian first integral (belonging to a vast class of…

New problem is studied that is to find nonlinear differential equations with special solutions expressed via the Weierstrass function. Method is discussed to construct nonlinear ordinary differential equations with exact solutions. Main…

All conformal correlation functions of 3 scalar primary operators are constructed in an axiomatic way, relying only on conformal symmetry and causality. The construction makes use of the R-product and its analyticity properties in Minkowski…

We present an approach to parameterize DFT+$U$+$V$ from hybrid-functional calculations using Wannier-function projections. The method constructs a common localized Wannier basis for both semilocal DFT and hybrid-functional calculations,…

Alternative machine learning approaches that are computationally light with low latency and can work with only a small training dataset are needed for applications where the insatiable demand of deep learning methods for computing power and…

A simplification of the VV10 van der Waals density functional [J. Chem. Phys. 133, 244103 (2010)] is made by an approximation of the integrand of the six-dimentional integral in terms of a few products of three-dimensional density-like…