Reliable Lattice Dynamics from an Efficient Density Functional Approximation

First-principles predictions of lattice dynamics are of vital importance for a broad range of topics in materials science and condensed matter physics. The large-scale nature of lattice dynamics calculations and the desire to design novel materials with distinct properties demands that first-principles predictions are accurate, transferable, efficient, and reliable for a wide variety of materials. In this work, we demonstrate that the recently constructed r²SCAN density functional approximation meets this need for general systems by demonstrating phonon dispersions for typical systems with distinct chemical characteristics. The approximation’s performance opens a door for phonon-mediated materials discovery from first-principles calculations.