Multi-Level Coupled-Cluster Description of Crystal Lattice Energies
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F25%3A10510886" target="_blank" >RIV/00216208:11320/25:10510886 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=k5Ln-n63TY" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=k5Ln-n63TY</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.5c00428" target="_blank" >10.1021/acs.jctc.5c00428</a>
Alternative languages
Result language
angličtina
Original language name
Multi-Level Coupled-Cluster Description of Crystal Lattice Energies
Original language description
The many-body expansion (MBE) of the lattice energy enables an ab initio description of molecular solids using correlated wave function approximations. However, the practical application of MBE requires computing the large number of n-body contributions efficiently. To this end, we employ a multi-level coupled-cluster approach which adapts the approximation level based on interaction type and intermolecular distance. The high-level method, including connected triple excitations, is applied only to monomer relaxation and dimer interactions roughly within the first and second coordination shells. Long-range dimers and trimers are treated using a simplified coupled-cluster description based on the random-phase approximation (RPA). A key feature is an energy correction which mitigates the underbinding error of the base RPA. Convergence to the bulk limit is accelerated by the addition of the periodic Hartree-Fock correction. The proposed approach is validated against recent diffusion Monte Carlo reference data for the X23 data set, achieving a mean absolute error of 3.1 kJ/mol, i.e., chemical accuracy for absolute lattice energies.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
1549-9626
Volume of the periodical
21
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
5533-5544
UT code for WoS article
001498871600001
EID of the result in the Scopus database
2-s2.0-105006802647