<div class="csl-bib-body">
<div class="csl-entry">Grüneis, A. (2024, October 18). <i>Resolving shortcomings of CCSD(T) theory for metals and large molecules</i> [Conference Presentation]. ISTCP2024, Qingdao, China.</div>
</div>
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/207464
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dc.description.abstract
Coupled-cluster theories can be used to compute electronic correlation
energies of real materials with systematically improvable accuracy.
However, the widely used coupled cluster singles and doubles plus
perturbative triples [CCSD(T)] method is only applicable to insulating
materials. For zero-gap materials the truncation of the underlying
many-body perturbation expansion leads to diverging correlation
energies, also known as infrared catastrophe. We present a novel
perturbative triples formalism denoted as (cT) that yields convergent
correlation energies in metallic systems [1]. Furthermore, we show that
this approach resolves previously reported discrepancies for interaction
energies of large molecules between CCSD(T) and quantum Monte
Carlo calculations [2].
[1] N. Masios, A. Irmler, T. Schäfer and A. Grüneis. “Averting the Infrared
Catastrophe in the Gold Standard of Quantum Chemistry”. Physical Review Letters
131 (2023), 186401. DOI: 10.1103/PhysRevLett.131.186401.
[2] T. Schäfer, A. Irmler, A. Gallo and A. Grüneis. “Understanding Discrepancies of
Wavefunction Theories for Large Molecules”. arxiv:2407.01442 (2024). DOI:
10.48550/arXiv.2407.01442.
en
dc.description.sponsorship
European Commission
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dc.language.iso
en
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dc.subject
Computational Materials Science
en
dc.subject
Quantum Chemistry
en
dc.title
Resolving shortcomings of CCSD(T) theory for metals and large molecules
en
dc.type
Presentation
en
dc.type
Vortrag
de
dc.relation.grantno
101087184
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dc.type.category
Conference Presentation
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tuw.publication.invited
invited
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tuw.project.title
A quantum chemical approach to dynamic properties of real materials
