TY - JOUR

T1 - YPHON

T2 - A package for calculating phonons of polar materials

AU - Wang, Yi

AU - Chen, Long Qing

AU - Liu, Zi Kui

N1 - Funding Information:
We would like to thank Menglei Li, Richard Otis, Bi-Cheng Zou, and Huazhi Fang in the Penn State group for their help in testing this newest version of the YPHON package. This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-FG02-07ER46417 (Wang and Chen) and by National Science Foundation (NSF) through grant number DMR-1006557 (Liu). Calculations were conducted at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 and the cyberstar Linux cluster funded by the National Science Foundation through grant OCI-0821527 .

PY - 2014/11

Y1 - 2014/11

N2 - 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 open source, including demos and Linux scripts for extracting input data to YPHON from the output of VASP.5. The functions of the current package include the calculations of: (1) the phonon dispersions; (2) the phonon density of states; (3) the neutron scattering section weighted phonon density of state; (4) the phonons of the high symmetry structure using the force constants from low symmetry structure; (5) the phonon dispersions of random alloys; and (6) the analysis of the vibrational modes using the point group theory.

AB - 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 open source, including demos and Linux scripts for extracting input data to YPHON from the output of VASP.5. The functions of the current package include the calculations of: (1) the phonon dispersions; (2) the phonon density of states; (3) the neutron scattering section weighted phonon density of state; (4) the phonons of the high symmetry structure using the force constants from low symmetry structure; (5) the phonon dispersions of random alloys; and (6) the analysis of the vibrational modes using the point group theory.

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U2 - 10.1016/j.cpc.2014.06.023

DO - 10.1016/j.cpc.2014.06.023

M3 - Article

AN - SCOPUS:84906951205

VL - 185

SP - 2950

EP - 2968

JO - Computer Physics Communications

JF - Computer Physics Communications

SN - 0010-4655

IS - 11

ER -