Fano-ADC(2,2) method for electronic decay rates
Identifikátory výsledku
Kód výsledku v 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>
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Fano-ADC(2,2) method for electronic decay rates
Popis výsledku v původním jazyce
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.
Název v anglickém jazyce
Fano-ADC(2,2) method for electronic decay rates
Popis výsledku anglicky
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.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10300 - Physical sciences
Návaznosti výsledku
Projekt
<a href="/cs/project/GA17-10866S" target="_blank" >GA17-10866S: Vlastnosti autoionizujících stavů v atomech, molekulách a klastrech</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2020
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
—
Svazek periodika
152
Číslo periodika v rámci svazku
21
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
17
Strana od-do
214107
Kód UT WoS článku
000538149300004
EID výsledku v databázi Scopus
2-s2.0-85086298629