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<p>THERMACOND is an open-source software for ab initio calculations of phonon thermal transport in crystalline bulk materials. It optimizes computational efficiency by leveraging the crystal symmetry to solve the linearized phonon Boltzmann transport equation (LPBTE) over the irreducible wedge of the Brillouin zone (IBZ). Brillouin zone integrations of <i>δ</i> functions are handled using the thetrahedron method. The code is written in Fortran90, parallelized using MPI to manage the computational costs associated with large k-point meshes, and is distributed under the GNU public license GPLv3. Here we provide an overview of the program structure and present results for three examples: Germanium (Ge), Germanium Selenide (GeSe), and diamond.</p>

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THERMACOND, a code to compute lattice thermal conductivity from harmonic and anharmonic force constants

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年10月10日

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  • Safoura Nayeb Sadeghi,
  • Sangyeop Lee,
  • Keivan Esfarjani

摘要

THERMACOND is an open-source software for ab initio calculations of phonon thermal transport in crystalline bulk materials. It optimizes computational efficiency by leveraging the crystal symmetry to solve the linearized phonon Boltzmann transport equation (LPBTE) over the irreducible wedge of the Brillouin zone (IBZ). Brillouin zone integrations of δ functions are handled using the thetrahedron method. The code is written in Fortran90, parallelized using MPI to manage the computational costs associated with large k-point meshes, and is distributed under the GNU public license GPLv3. Here we provide an overview of the program structure and present results for three examples: Germanium (Ge), Germanium Selenide (GeSe), and diamond.