The GW method is widely used for calculating the electronic band structure of materials. The high computational cost of GW algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling and highly efficient GW algorithm that benefits from the locality of the Gaussian basis and the polarizability. The algorithm enables G0W0 calculations on a MoSe2/WS2 bilayer with 984 atoms per unit cell, in 42 hours using 1536 cores. This is four orders of magnitude faster than a plane-wave G0W0 algorithm, allowing for unprecedented computational studies of electronic excitations at the nanoscale.
@article{arxiv.2306.16066,
title = {Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers},
author = {Maximilian Graml and Klaus Zollner and Daniel Hernangómez-Pérez and Paulo E. Faria Junior and Jan Wilhelm},
journal= {arXiv preprint arXiv:2306.16066},
year = {2024}
}