期刊
JOURNAL OF CHEMICAL PHYSICS
卷 150, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5082940
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资金
- Villum Kann Rasmussen (VKR) Center of Excellence QUSCOPE
- NSERC Canada
- Villum Fonden [00007335] Funding Source: researchfish
We explore the effects of correlation on the ground-state energies and on photoionization dynamics in atomic Be and Ne. We apply the time-dependent restricted-active-space self-consistent-field method for several excitation schemes and active orbital spaces with and without a dynamic core to address the effects systematically at different levels of approximation. For the ground-state many-electron wave functions, we compare the correlation energies with entropic measures of entanglement. A larger magnitude of the correlation energy does not always correspond to a larger value of the considered entanglement measures. To evaluate the impact of correlation in a process involving continua, we consider photoionization by attosecond pulses. The photoelectron spectra may be significantly affected by including a dynamical core. Published under license by AIP Publishing.
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