Fano-ADC(2,2) method for electronic decay rates

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F20%3A10420683" target="_blank" >RIV/00216208:11320/20:10420683 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=NoN7jLUt60" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=NoN7jLUt60</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0007912" target="_blank" >10.1063/5.0007912</a>

Result language
angličtina
Original language name
Fano-ADC(2,2) method for electronic decay rates
Original language description
Fano-ADC is a family of ab initio methods for the prediction of electronic decay widths in excited, singly and doubly ionized systems. It has been particularly successful in elucidating the geometry dependence of the inter-atomic decay widths in clusters and facilitated the prediction of new electronic decay phenomena. However, the available Fano-ADC schemes are limited to the second-order treatment of the initial state and the first-order treatment of the final states of the decay. This confines the applicability of the Fano-ADC approach to first-order decay processes, e.g., normal but not double Auger decay (DAD), and compromises the numerical accuracy of the schemes through the unbalanced treatment of electronic correlation. Here, we introduce the ADC(2,2) approximation for singly ionized states, which describes both initial and final states of the decay up to second order. We use the new scheme to construct the Fano-ADC(2,2) approximation for the decay widths and show that it provides superior accuracy for the decay widths of a series of processes. Moreover, the Fano-ADC(2,2) method provides access to second-order decay processes, such as DAD, which are qualitatively beyond the reach of the previously available Fano-ADC implementations.
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
—
OECD FORD branch
10300 - Physical sciences

Project
<a href="/en/project/GA17-10866S" target="_blank" >GA17-10866S: Properties of autoionizing states in atoms, molecules and clusters</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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