Effects of core space and excitation levels on ground-state correlation and photoionization dynamics of Be and Ne

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Effects of core space and excitation levels on ground-state correlation and photoionization dynamics of Be and Ne. / Omiste, Juan J.; Madsen, Lars Bojer.

In: Journal of Chemical Physics, Vol. 150, No. 8, 084305, 2019.

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@article{e936e95e8eb4440f9d58ac7c10aa09ae,
title = "Effects of core space and excitation levels on ground-state correlation and photoionization dynamics of Be and Ne",
abstract = "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.",
keywords = "CONFIGURATION-INTERACTION, FANO RESONANCE, TIME, SYSTEMS, HELIUM, FIELD",
author = "Omiste, {Juan J.} and Madsen, {Lars Bojer}",
year = "2019",
doi = "10.1063/1.5082940",
language = "English",
volume = "150",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "8",

}

RIS

TY - JOUR

T1 - Effects of core space and excitation levels on ground-state correlation and photoionization dynamics of Be and Ne

AU - Omiste, Juan J.

AU - Madsen, Lars Bojer

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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.

KW - CONFIGURATION-INTERACTION

KW - FANO RESONANCE

KW - TIME

KW - SYSTEMS

KW - HELIUM

KW - FIELD

UR - http://www.scopus.com/inward/record.url?scp=85062405229&partnerID=8YFLogxK

U2 - 10.1063/1.5082940

DO - 10.1063/1.5082940

M3 - Journal article

VL - 150

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 8

M1 - 084305

ER -