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Efficient band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
Phys. Rev. B 112, 205130 – Published 21 November, 2025
DOI: https://doi.org/10.1103/v4zv-1pf9
Abstract
We present a space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ -point sampling for computing the screened Coulomb interaction. Our algorithm enables accurate and computationally efficient quasiparticle band structure calculations for atomically thin transition-metal dichalcogenides. For monolayer , and , computed band gaps agree on average within 50 meV with plane-wave-based reference calculations. band structures are obtained in less than two days on a laptop (Intel i5, 192 GB RAM) or in less than 30 minutes using 1024 cores. Overall, our work provides an efficient and scalable framework for calculations on atomically thin materials.