Phonon dispersion measured directly from molecular dynamics simulations
收藏doi.org2025-01-21 收录
下载链接：
http://doi.org/10.17632/ctrjxmzmpn.1
下载链接
链接失效反馈官方服务：
资源简介：
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
Abstract
A method to measure the phonon dispersion of a crystal based on molecular dynamics simulation is proposed and implemented as an extension to an open source classical molecular dynamics simulation code LAMMPS. In the proposed method, the dynamical matrix is constructed by observing the displacements of atoms during molecular dynamics simulation, making use of the fluctuation–dissipation theory. The dynamical matrix can then be employed to compute the phonon spectra by evaluating its eigenvalue...
Title of program: FixPhonon, version 1.0
Catalogue Id: AEJB_v1_0
Nature of problem
Atoms in solids make ceaseless vibrations about their equilibrium positions, and a collective vibration forms a wave of allowed wavelength and amplitude. The quantum of such lattice vibration is called the phonon, and the so-called "lattice dynamics" is the field of study to find the normal modes of these vibrations. In other words, lattice dynamics examines the relationship between the frequencies of phonons and the wave vectors, i.e., the phonon dispersion. The evaluation of the phonon dispers ...
Versions of this program held in the CPC repository in Mendeley Data
AEJB_v1_0; FixPhonon, version 1.0; 10.1016/j.cpc.2011.04.019
本程序源自贝尔法斯特女王大学（1969-2018年）所持有的CPC程序库。摘要部分阐述了一种基于分子动力学模拟测量晶体声子色散的方法，并将其作为开源经典分子动力学模拟代码LAMMPS的扩展实现。在该方法中，通过观察分子动力学模拟过程中原子的位移，利用涨落-耗散理论构建动态矩阵。随后，动态矩阵可通过评估其特征值来计算声子光谱，从而研究声子频率与波矢之间的关系，即声子色散。程序名称：FixPhonon，版本：1.0；目录编号：AEJB_v1_0。
问题性质：固体中的原子在其平衡位置周围持续振动，形成具有特定波长和振幅的集体振动波。此类晶格振动的量子被称为声子，而所谓的“晶格动力学”则是研究这些振动的正常模态的领域。换句话说，晶格动力学探讨声子频率与波矢之间的关系，即声子色散。对声子色散的评估...
CPC存储库中Mendeley数据中本程序的版本：AEJB_v1_0；FixPhonon，版本：1.0；文献编号：10.1016/j.cpc.2011.04.019
提供机构：
Mendeley Data
