Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids
- Author(s)
- Evgeny Moerman, Henrique Miranda, Alejandro Gallo, Andreas Irmler, Tobias Schäfer, Felix Hummel, Manuel Engel, Georg Kresse, Matthias Scheffler, Andreas Grüneis
- Abstract
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 less demanding 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.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Fritz-Haber-Institut der Max-Planck-Gesellschaft, VASP Software GmbH, Technische Universität Wien
- Journal
- Physical Review B
- Volume
- 111
- No. of pages
- 7
- ISSN
- 2469-9950
- DOI
- https://doi.org/10.48550/arXiv.2501.18667
- Publication date
- 03-2025
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics, 103015 Condensed matter
- ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials, Condensed Matter Physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/ecdef07d-a4bc-4d7b-9b39-32f855a5f8de