2025/01/30 by Evgeny Moerman, Henrique Miranda, Moerman, Evgeny +17 · 1 voice · 4 citations
Engineering · Physics and Astronomy · #Advanced Antenna and Metasurface Technologies #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.2501.18667
openalex publication_date 2025/01/30 · arxiv published 2025/01/30 · arxiv updated 2025/01/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/04
While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at the singles and doubles level (EOM-CCSD) is hindered by severe finite-size errors in feasible simulation cells. We present a hybrid approach combining EOM-CCSD with the computationally efficient GW approximation to estimate thermodynamic limit band gaps for several insulators and semiconductors. Our method substantially reduces required cell sizes while maintaining accuracy. Comparisons with experimental gaps and self-consistent GW calculations reveal that deviations in EOM-CCSD predictions correlate with reduced single excitation character of the excited many-electron states. Our work not only provides a computationally tractable approach to EOM-CC calculations in solids but also reveals fundamental insights into the role of single excitations in electronic-structure theory.