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Free keywords:
Condensed Matter, Materials Science, cond-mat.mtrl-sci
Abstract:
Coupled cluster (CC) theory is often considered the gold standard of
quantum-chemistry. For solids, however, the available software is scarce. We
present CC-aims, which can interface ab initio codes with localized atomic
orbitals and the CC for solids (CC4S) code by the group of A. Gr\"uneis. CC4S
features a continuously growing selection of wave function-based methods
including perturbation and CC theory. The CC-aims interface was developed for
the FHI-aims code (https://fhi-aims.org) but is implemented such that other
codes may use it as a starting point for corresponding interfaces. As CC4S
offers treatment of both molecular and periodic systems, the CC-aims interface
is a valuable tool, where DFT is either too inaccurate or too unreliable, in
theoretical chemistry and materials science alike.
