Session 4-3

Abstract

I am focused on high-throughput computations of material properties to advance materials discovery. Currently, in collaboration with multiple research groups, we are developing software for computing electron-phonon interactions based on first-principles calculations targeting properties related to these interactions. Our approach employs the supercell finite displacement method [1]. The computational framework is built on the plane-wave basis projector augmented wave (PAW) method [2] within the density functional theory (DFT), as implemented in the VASP code [3]. The computation of atomic displacement derivatives of the local potential and PAW strengths is performed using the phelel code [4]. Unlike methods that rely on Wannier functions, our approach directly combines pseudo Kohn-Sham orbitals with the interpolated short-range local potential and long-range part [5] on the FFT grid within the supercell, while treating the localized waves separately.
One of our current efforts is focused on applying this implementation to calculate the thermoelectric properties necessary for determining the figure of merit. The lattice thermal conductivity (LTC), which is also required for the calculation of the figure of merit, necessitates a separate computation. Addressing the challenge of high-throughput first-principles LTC calculation is an ongoing parallel effort [6,7]. In this presentation, I will introduce our computational methodology, the software packages we have developed, and some preliminary results from our calculations.