Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers

Abstract

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 $G_0{W}_0$ calculations on a MoSe${}_2$/WS${}_2$ bilayer with 984 atoms per unit cell, in 42 hours using 1536 cores. This is four orders of magnitude faster than a plane-wave $G_0{W}_0$ algorithm, allowing for unprecedented computational studies of electronic excitations at the nanoscale.

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Cited by in corpus (4)

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• Parquet theory for molecular systems: Formalism and static kernel parquet approximation
• Low-scaling \textit{GW} calculations of quasi-particle energies for extended systems within the numerical atomic orbital framework
• Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides