YPHON: A package for calculating phonons of polar materials

Abstract In our recent works, we have developed a mixed-space approach within the framework of direct method for the first-principle calculation of phonon properties. It makes full use of the accuracy of the force constants calculated in the real space and the dipole–dipole interactions in the reciprocal space, making the accurate phonon calculation possible with the direct method for polar materials. In this paper, an efficient C++ implementation of the mixed-space approach, YPHON, is provided as ope... Title of program: YPHON Catalogue Id: AETS_v1_0 Nature of problem This package has the purpose of computing accurately phonon properties of polar materials within the small displacement approach. Versions of this program held in the CPC repository in Mendeley Data AETS_v1_0; YPHON; 10.1016/j.cpc.2014.06.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)摘要 在我们近期的研究工作中，我们在直接法（direct method）框架下开发了一种用于声子性质（phonon properties）第一性原理计算（first-principle calculation）的混合空间方法。该方法充分兼顾了实空间（real space）中计算所得力常数的精度，与倒易空间（reciprocal space）内的偶极-偶极相互作用（dipole–dipole interactions），令直接法可用于极性材料（polar materials）的精准声子计算。本文中，我们提供了该混合空间方法的高效C++实现程序YPHON，作为ope... 程序名称：YPHON 目录编号：AETS_v1_0 问题性质 本程序包旨在基于小位移近似（small displacement approach），精准计算极性材料的声子性质。 孟德雷数据（Mendeley Data）收录的《计算机物理通讯》（Computer Physics Communications，简称CPC）库中该程序的版本信息如下： AETS_v1_0; YPHON; 10.1016/j.cpc.2014.06.023 本程序源自贝尔法斯特女王大学（Queen's University Belfast）维护的CPC程序库（1969-2018）