Compressive sensing lattice dynamics. I. General formalism

Zhou, Fei; Nielson, Weston; Xia, Yi; Ozoliņš, Vidvuds

doi:10.1103/PhysRevB.100.184308

Title: Compressive sensing lattice dynamics. I. General formalism

Journal Article · Wed Nov 20 00:00:00 EST 2019 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.100.184308· OSTI ID:1576906

^[1]; Nielson, Weston ^[2]; Xia, Yi ^[3]; Ozoliņš, Vidvuds ^[4]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
Univ. of California, Los Angeles, CA (United States). Dept. of Materials Science and Engineering
Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
Yale Univ., New Haven, CT (United States). Dept. of Applied Physics; Yale Univ., West Haven, CT (United States). Yale Energy Sciences Inst.

Ab initio calculations have been successfully used for evaluating lattice dynamical properties of solids within the (quasi)harmonic approximation (i.e., assuming noninteracting phonons with infinite lifetimes), but it remains difficult to treat anharmonicity in all but the simplest compounds. We detail a systematic information-theory-based approach to deriving ab initio anharmonic force constants: Compressive sensing lattice dynamics (CSLD). The non-negligible terms that are necessary to reproduce the first-principles calculated interatomic forces are automatically selected by minimizing the ℓ₁ norm (sum of absolute values) of the scaled force constants. Here, by using efficient sampling of the configuration space using a modest number of atomic configurations with quasirandom displacements, CSLD is well suited for deriving accurate anharmonic potentials for complex multicomponent compounds with large unit cells. We demonstrate the power and generality of CSLD by calculating the phonon lifetimes and thermal transport properties of type-I Si clathrates.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1576906

Report Number(s):: LLNL-JRNL-736529; PRBMDO; 888955; TRN: US2102120

Journal Information:: Physical Review B, Vol. 100, Issue 18; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 32 works

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