phq: A Fortran code to compute phonon quasiparticle properties and dispersions

Zhang, Z.; Zhang, D. -B.; Sun, T.; Wentzcovitch, R. M.

doi:10.1016/j.cpc.2019.05.003

phq: A Fortran code to compute phonon quasiparticle properties and dispersions

Journal Article · Sat Jun 01 00:00:00 EDT 2019 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2019.05.003· OSTI ID:1803885

Zhang, Z. ^[1]; Zhang, D. -B. ^[2]; Sun, T. ^[3]; Wentzcovitch, R. M. ^[4]

Columbia Univ., New York, NY (United States); OSTI
Beijing Normal Univ. (China); Beijing Computational Science Research Center (China)
Chinese Academy of Sciences (CAS), Beijing (China)
Columbia Univ., New York, NY (United States)

We here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle properties, i.e., renormalized phonon frequencies and lifetimes, are extracted from mode-projected velocity auto-correlation functions (VAF) of modes sampled by molecular dynamics (MD) trajectories. Using renormalized frequencies as input, the code next constructs an effective harmonic force constant matrix to calculate anharmonic phonon dispersions over the whole Brillouin zone and thus the anharmonic free energy in the thermodynamic limit (

N \to \infty

). A detailed description of all the input parameters and the subroutines is provided as well. We illustrate the use of this code to compute ab initio temperature-dependent anharmonic phonons of Si in the diamond structure.

View Accepted Manuscript (DOE)

Research Organization:: Columbia Univ., New York, NY (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019759

OSTI ID:: 1803885

Alternate ID(s):: OSTI ID: 1703127

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 243; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (20)

Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
PHON: A program to calculate phonons using the small displacement method Alfè, Dario Computer Physics Communications, Vol. 180, Issue 12 https://doi.org/10.1016/j.cpc.2009.03.010	journal	December 2009
ABINIT: First-principles approach to material and nanosystem properties Gonze, X.; Amadon, B.; Anglade, P. -M. Computer Physics Communications, Vol. 180, Issue 12 https://doi.org/10.1016/j.cpc.2009.07.007	journal	December 2009
DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations Carreras, Abel; Togo, Atsushi; Tanaka, Isao Computer Physics Communications, Vol. 221 https://doi.org/10.1016/j.cpc.2017.08.017	journal	December 2017
Spin transition in (Mg,Fe)SiO3 perovskite under pressure Umemoto, Koichiro; Wentzcovitch, Renata M.; Yu, Yonggang G. Earth and Planetary Science Letters, Vol. 276, Issue 1-2 https://doi.org/10.1016/j.epsl.2008.09.025	journal	November 2008
Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles Ghaderi, Nahid; Zhang, Dong-Bo; Zhang, Huai Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-05523-6	journal	July 2017
Calculation of phonon dispersion curves by the direct method Parlinski, Krzysztof Neutrons and numerical methods, AIP Conference Proceedings https://doi.org/10.1063/1.59457	conference	January 1999
Temperature dependence of silicon Raman lines Tsu, Raphael; Hernandez, Jesus Gonzalez Applied Physics Letters, Vol. 41, Issue 11 https://doi.org/10.1063/1.93394	journal	December 1982
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Anharmonic effects in light scattering due to optical phonons in silicon Balkanski, M.; Wallis, R. F.; Haro, E. Physical Review B, Vol. 28, Issue 4 https://doi.org/10.1103/PhysRevB.28.1928	journal	August 1983
Lattice thermal conductivity: A comparison of molecular dynamics and anharmonic lattice dynamics Ladd, Anthony J. C.; Moran, Bill; Hoover, William G. Physical Review B, Vol. 34, Issue 8 https://doi.org/10.1103/PhysRevB.34.5058	journal	October 1986
Tight-binding molecular-dynamics study of phonon anharmonic effects in silicon and diamond Wang, C. Z.; Chan, C. T.; Ho, K. M. Physical Review B, Vol. 42, Issue 17 https://doi.org/10.1103/PhysRevB.42.11276	journal	December 1990
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe Aseginolaza, Unai; Bianco, Raffaello; Monacelli, Lorenzo Physical Review Letters, Vol. 122, Issue 7 https://doi.org/10.1103/PhysRevLett.122.075901	journal	February 2019
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Vibrational Recognition of Hydrogen-Bonded Water Networks on a Metal Surface Meng, Sheng; Xu, L. F.; Wang, E. G. Physical Review Letters, Vol. 89, Issue 17 https://doi.org/10.1103/PhysRevLett.89.176104	journal	October 2002
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Mantle Values of Thermal Conductivity and the Geotherm from Phonon Lifetimes Hofmeister, A. M. Science, Vol. 283, Issue 5408 https://doi.org/10.1126/science.283.5408.1699	journal	March 1999

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phq: A Fortran code to compute phonon quasiparticle properties and dispersions

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