DFTTK: Density Functional Theory ToolKit for High-throughput Lattice Dynamics Calculations

TL;DR

The paper introduces DFTTK, a Python software package designed for high-throughput first-principles calculations of thermodynamic properties of materials at finite temperatures, facilitating advanced lattice dynamics studies.

Contribution

It presents a new Python-based toolkit that integrates decades of theoretical and software development experience for efficient high-throughput lattice dynamics calculations.

Findings

Successfully computed phonon density of states for multiple phases.

Calculated thermodynamic properties like heat capacity and entropy.

Demonstrated applicability to various alloy phases.

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 Tool Kit). DFTTK is based on the atomate package and integrates our experiences in the last decades on the development of theoretical methods and computational software. It includes task submissions on all major operating systems and task execution 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.