相关论文: Maximally localized Wannier functions from PAW or …

Estimating a vector $\mathbf{x}$ from noisy linear measurements $\mathbf{Ax}+\mathbf{w}$ often requires use of prior knowledge or structural constraints on $\mathbf{x}$ for accurate reconstruction. Several recent works have considered…

We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…

Based on our recently proposed plane wave framework, we theoretically study the localized-extended transition in the one dimensional incommensurate systems with cosine type of potentials, which are in close connection to many recent…

We devise a mixing algorithm for full-potential (FP) all-electron calculations in the linearized augmented planewave (LAPW) method. Pulay's direct inversion in the iterative subspace is complemented with the Kerker preconditioner and…

We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…

By using the Pekeris approximation, the Duffin-Kemmer-Petiau (DKP) equation is investigated for a vector deformed Woods-Saxon (dWS) potential. The parametric Nikiforov-Uvarov (NU) method is used in calculations. The approximate energy…

Continuous determinantal point processes (DPPs) are a class of repulsive point processes on $\mathbb{R}^d$ with many statistical applications. Although an explicit expression of their density is known, it is too complicated to be used…

Following the ideas of Andrei Lerner in [ A pointwise estimate for the local sharp maximal function with applications to singular integrals" Bull. London Math. Soc. 42 (2010) 843856], we obtain another decomposition of an arbitrary…

In this paper the salient features of the Plane Wave Expansion (PWE) method and the mixed variational technique are combined for the fast eigenvalue computations of arbitrarily complex phononic unit cells. This is done by expanding the…

Vision-based Unmanned Aerial Vehicle (UAV) localization systems have been extensively investigated for Global Navigation Satellite System (GNSS)-denied environments. However, existing retrieval-based approaches face limitations in dataset…

A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is…

Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging…

Full-wave simulations are indispensable for nanophotonics and electromagnetics but are severely constrained on large systems, especially multi-channel ones such as disordered media, aperiodic metasurfaces, and densely packed photonic…

The Stochastic Weighted Particle Method (SWPM) of Rjasanow and Wagner is a generalization of the Direct Simulation Monte Carlo method for computing the probability density function of the velocities of a system of interacting particles for…

Though the existence of two-level systems (TLS) is widely accepted to explain low temperature anomalies in the sound absorption, heat capacity, thermal conductivity and other quantities, an exact description of their microscopic nature is…

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…

We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…

In this paper we introduce the concept of super periodic potential (SPP) of arbitrary order $n$, $n \in I^{+}$, in one dimension. General theory of wave propagation through SPP of order $n$ is presented and the reflection and transmission…

We have developed a method to construct a symmetry-adapted Wannier tight-binding model based on the closest Wannier formalism and the symmetry-adapted multipole theory. Since the symmetry properties of the closest Wannier functions are…

The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…