Year: 2026
Type: article
Abstract: The high computational cost of periodic coupled-cluster theory has limited the density of Brillouin zone sampling, yielding finite-size errors that need to be removed by extrapolation. Here we report the development and application of a distributed-memory software implementation of periodic coupled-cluster theory with single and double excitations (CCSD) that runs efficiently on up to 12 nodes with 96 cores each. This new implementation allows ground-state and excited-state calculations in which the Brillouin zone is sampled with up to 6 3 =216 k -points, allowing us to reliably extrapolate to the thermodynamic limit. For eight simple semiconductors and insulators, we report the cohesive energy and band gap, which are converged to 0.1~eV, providing definitive benchmark numbers for the CCSD level of theory. Compared to experimental values, average errors for the cohesive energy are 0.1--0.2~eV (typically an underestimate), and average errors for the band gap are about 0.4~eV (typically an overestimate).
Source: npj Computational Materials
Institutions: Emory University, Flatiron Institute, Columbia University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,490
OpenAlex ID: W7164530607