YPHON: A package for calculating phonons of polar materials

Published: 01-01-2014| Version 1 | DOI: 10.17632/kjwf9nfh7p.1
Yi Wang,
Long-Qing Chen,
Zi-Kui Liu


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)