Using Koopmans' theorem for constructing basis sets: approaching high Rydberg excited states of lithium with a compact Gaussian basis

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F23%3A00574593" target="_blank" >RIV/68378271:_____/23:00574593 - isvavai.cz</a>
Result on the web
<a href="https://hdl.handle.net/11104/0345698" target="_blank" >https://hdl.handle.net/11104/0345698</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d2cp04633d" target="_blank" >10.1039/d2cp04633d</a>

Result language
angličtina
Original language name
Using Koopmans' theorem for constructing basis sets: approaching high Rydberg excited states of lithium with a compact Gaussian basis
Original language description
For accurate ab initio description of Rydberg excited states, this study suggests generating appropriate diffuse basis functions by cheap variational optimization of virtual orbitals of the corresponding ion core. By following this approach, dozens of converged correlated lithium Rydberg states, namely, all the states up to 24S, 25P, 14D, 16F and 16G, not yet achieved via other ab initio approaches, could be obtained at the EOM-CCSD level of theory with compact and mostly state-selective contracted Gaussian basis sets. Despite its small size and Gaussian character, the optimized basis leads to highly accurate excitation energies that differ merely in the order of meV from the reference state-of-the-art explicitly correlated Gaussian method and even surpass Full-CI results on the Slater basis by an order of magnitude.
Czech name
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Czech description
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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
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
<a href="/en/project/GA20-21179S" target="_blank" >GA20-21179S: Observations of exceptional points in atomic physics using XUV laser pulses</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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