DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations

Yi Wang, Mingqing Liao, Brandon J. Bocklund, Peng Gao, Shunli Shang, Hojong Kim, Allison M. Beese, Long Qing Chen, Zi Kui Liu

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Abstract

In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory ToolKit). DFTTK is based on the atomate package and integrates our experiences in the last decades on the development of theoretical methods and computational softwares. It includes task submissions on all major operating systems and task executions on high-performance computing environments. The distribution of the DFTTK package comes with examples of calculations of phonon density of states, heat capacity, entropy, enthalpy, and free energy under the quasi-harmonic phonon scheme for the stoichiometric phases of Al, Ni, Al3Ni, AlNi, AlNi3, Al3Ni4, and Al3Ni5, and the fcc solution phases treated using the special quasirandom structures at the compositions of Al3Ni, AlNi, and AlNi3.

Original languageEnglish (US)
Article number102355
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume75
DOIs
StatePublished - Dec 2021

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

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