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We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…

材料科学 · 物理学 2025-06-11 Nikhil Kodali , Phani Motamarri

This paper is devoted to the derivation of a pleasingly parallel Galerkin method for the time-independent $N$-body Schr\"odinger equation, and its time-dependent version modeling molecules subject to an external electric field. In this…

数值分析 · 数学 2017-10-09 E. Lorin

We approximate the solution for the time dependent Schr\"odinger equation (TDSE) in two steps. We first use a pseudo-spectral collocation method that uses samples of functions on rank-1 or rank-r lattice points with unitary Fourier…

数值分析 · 数学 2020-07-01 Yuya Suzuki , Gowri Suryanarayana , Dirk Nuyens

We present an efficient second-order finite difference scheme for solving the 2D sine-Gordon equation, which can inherit the discrete energy conservation for the undamped model theoretically. Due to the semi-implicit treatment for the…

数值分析 · 数学 2017-06-28 Xiaorong Kang , Wenqiang Feng , Kelong Cheng , Chunxiang Guo

In this article, a nonlinear fractional Cable equation is solved by a two-grid algorithm combined with finite element (FE) method. A temporal second-order fully discrete two-grid FE scheme, in which the spatial direction is approximated by…

数值分析 · 数学 2016-06-14 Yang Liu , Yanwei Du , Hong Li , Jinfeng Wang

The asymptotic iteration method is used to find exact and approximate solutions of Schroedinger's equation for a number of one-dimensional trigonometric potentials (sine-squared, double-cosine, tangent-squared, and complex cotangent).…

数学物理 · 物理学 2014-03-05 Hakan Ciftci , Richard L. Hall , Nasser Saad

In this paper, we present a rigorous proof of the convergence of first order and second order exponential time differencing (ETD) schemes for solving the nonlocal Cahn-Hilliard (NCH) equation. The spatial discretization employs the Fourier…

数值分析 · 数学 2024-07-02 Danni Zhang , Dongling Wang

A parallel dispersive finite-difference time-domain (FDTD) method for the modeling of three-dimensional (3-D) electromagnetic cloaking structures is presented in this paper. The permittivity and permeability of the cloak are mapped to the…

计算物理 · 物理学 2015-05-13 Yan Zhao , Yang Hao

In this paper, we propose a family of time-stepping schemes for approximating general nonlinear Schr\"odinger equations. The proposed schemes all satisfy both mass conservation and energy conservation. Truncation and dispersion error…

数值分析 · 数学 2019-10-02 Xiaobing Feng , Hailiang Liu , Shu Ma

In this paper we present a customized finite-difference-time-domain (FDTD) Maxwell solver for the particle-in-cell (PIC) algorithm. The solver is customized to effectively eliminate the numerical Cerenkov instability (NCI) which arises when…

An approximate method is proposed to solve position dependent mass Schr\"odinger equation. The procedure suggested here leads to the solution of the PDM Schr\"odinger equation without transforming the potential function to the mass space or…

量子物理 · 物理学 2015-05-19 Ramazan Koc , Seda Sayin

In this paper we study the problem of characterizing and computing the nonanticipative rate distortion function (NRDF) for partially observable multivariate Gauss-Markov processes with hard mean squared error (MSE) distortion constraints.…

信息论 · 计算机科学 2021-10-22 Photios A. Stavrou , Mikael Skoglund

It is well known that the exponential time differencing (ETD) method has been successfully applied to the classic Cahn-Hilliard equation with double well potential. However, this numerical method can not be extended to the Cahn-Hilliard…

数值分析 · 数学 2026-04-07 Yingying Wang , Xiao Li , Zhengru Zhang

The reduction of computational costs in the numerical solution of nonstationary problems is achieved through splitting schemes. In this case, solving a set of less computationally complex problems provides the transition to a new level in…

数值分析 · 数学 2022-10-26 Petr N. Vabishchevich

The finite amplitude method is a feasible and efficient method for the linear response calculation based on the time-dependent density functional theory. It was originally proposed as a method to calculate the strength functions. Recently,…

核理论 · 物理学 2014-09-17 Takashi Nakatsukasa

The purpose of this document is to describe the solution and implementation of the time-independent and time-dependent Schr\"odinger using pseudospectral methods. Currently, the description is for single particle systems interacting with a…

量子物理 · 物理学 2024-04-08 Håkon Kristiansen , Einar Aurbakken

We consider difference schemes for nonlinear time fractional Klein-Gordon type equations in this paper. A linearized scheme is proposed to solve the problem. As a result, iterative method need not be employed. One of the main difficulties…

数值分析 · 数学 2017-05-26 Pin Lyu , Seakweng Vong

In this article, an advanced differential quadrature (DQ) approach is proposed for the high-dimensional multi-term time-space-fractional partial differential equations (TSFPDEs) on convex domains. Firstly, a family of high-order difference…

数值分析 · 数学 2021-01-28 Xiaogang Zhu , Yufeng Nie , Jungang Wang , Zhanbin Yuan

This work proposes and analyzes a fully discrete numerical scheme for solving the Landau-Lifshitz-Gilbert (LLG) equation, which achieves fourth-order spatial accuracy and third-order temporal accuracy.Spatially, fourth-order accuracy is…

数值分析 · 数学 2025-10-30 Changjian Xie , Cheng Wang

In this paper, we propose a linearized finite element method (FEM) for solving the cubic nonlinear Schr\"{o}dinger equation with wave operator. In this method, a modified leap-frog scheme is applied for time discretization and a Galerkin…

数值分析 · 数学 2019-02-25 Wentao Cai , Dongdong He , Kejia Pan
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