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Journal Article

Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions

MPS-Authors
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Moerman,  Evgeny
NOMAD, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons22064

Scheffler,  Matthias
NOMAD, Fritz Haber Institute, Max Planck Society;

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2204.06361.pdf
(Preprint), 102KB

10.21105.joss.04040.pdf
(Publisher version), 196KB

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Citation

Moerman, E., Hummel, F., Grüneis, A., Irmler, A., & Scheffler, M. (2022). Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions. The Journal of Open Source Software, 7(4): 4040. doi:10.21105/joss.04040.


Cite as: https://hdl.handle.net/21.11116/0000-000A-5BD6-F
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.