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

Omiste, Juan J.; Madsen, Lars Bojer

doi:10.1063/1.5082940

Cited by 13 publications

(15 citation statements)

References 79 publications

(165 reference statements)

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“…Recently, a comparison of MCTDH-F and experimental results was reported in a study using XUV transient absorption spectroscopy to study autoionizing Rydberg states of oxygen (Liao et al, 2017). RAS-MCTDH-F was applied to study electron correlation and time delay in beryllium (Omiste et al, 2017), neon (Omiste and Madsen, 2018), and effects of performing calculations with or without a filled core space (Omiste and Madsen, 2019).…”

Section: Mctdh-f Applicationsmentioning

confidence: 99%

Colloquium : Multiconfigurational time-dependent Hartree approaches for indistinguishable particles

et al. 2020

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In this Colloquium, the wavefunction-based Multiconfigurational Time-Dependent Hartree approaches to the dynamics of indistinguishable particles (MCTDH-F for Fermions and MCTDH-B for Bosons) are reviewed. MCTDH-B and MCTDH-F or, together, MCTDH-X are methods for describing correlated quantum systems of identical particles by solving the time-dependent Schrödinger equation from first principles. MCTDH-X is used to accurately model the dynamics of real-world quantum many-body systems in atomic, molecular, and optical physics. The key feature of these approaches is the time-dependence and optimization of the single-particle states employed for the construction of a many-body basis set, which yields nonlinear working equations. We briefly describe the historical developments that have lead to the formulation of the MCTDH-X methods and motivate the necessity for wavefunction-based approaches. We sketch the derivation of the unified MCTDH-F and MCTDH-B equations of motion for complete and also specific restricted configuration spaces. The strengths and limitations of the MCTDH-X approach are assessed via benchmarks against an exactly solvable model and via convergence checks. We highlight some applications to instructive and experimentally-realized quantum many-body systems: the dynamics of atoms in Bose-Einstein condensates in magneto-optical and optical traps and of electrons in atoms and molecules. We discuss the current development and frontiers in the field of MCTDH-X: theories and numerical methods for indistinguishable particles, for mixtures of multiple species of indistinguishable particles, the inclusion of nuclear motion for the nonadiabatic dynamics of atomic and molecular systems, the so-called multilayer generalizations to the MCTDH-F and MCTDH-B methods, and the time-dependent orbital-adaptive coupled cluster theory are discussed.

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Section: Mctdh-f Applicationsmentioning

confidence: 99%

Colloquium : Multiconfigurational time-dependent Hartree approaches for indistinguishable particles

et al. 2020

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“…In addition, since Ne * has total orbital angular momentum L = 1, we can obtain the states corresponding to the total magnetic quantum number M tot = −1, 0 and 1 by setting the amplitudes of the configuration with M tot different from these three values to zero. We benefit from the TD-RASSCF method, since it preserves M tot and the magnetic quantum number of each orbital during the propagation if the rotation around the z-axis is a symmetry operation [37], as is the case for a field-free atom.…”

Section: Resultsmentioning

confidence: 99%

Photoionization of aligned excited states in neon by attosecond laser pulses

Omiste,

Madsen

2020

Preprint

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We describe numerically the ionization process induced by linearly and circularly polarized XUV attosecond laser pulses on an aligned atomic target, specifically, the excited state Ne * (1s 2 2s 2 2p 5 [ 2 P o 1/2 ]3s[ 1 P o ]). We compute the excited atomic state by applying the time-dependent restricted-active-space self-consistent field (TD-RASSCF) method to fully account for the electronic correlation. We find that correlation-assisted ionization channels can dominate over channels accessible without correlation. We also observe that the rotation of the photoelectron momentum distribution by circularly polarized laser pulses compared to the case of linear polarization can be explained in terms of differences in accessible ionization channels. This study shows that it is essential to include electron correlation effects to obtain an accurate description of the photoelectron emission dynamics from aligned excited states.

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“…Various options of this method may be applied (Sato and Ishikawa, 2015). For an extended list of references, see Omiste and Madsen (2019), while more details of this method are given in Section 8.8.…”

Section: Expansion Methodsmentioning

confidence: 99%

Atomic, molecular and optical physics applications of longitudinally coherent and narrow bandwidth Free-Electron Lasers

Callegari,

Grum-Grzhimailo,

Ishikawa

et al. 2020

Preprint

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Short wavelength Free-Electron Lasers (FELs) are the newest light sources available to scientists to probe a wide range of phenomena, with chemical, physical and biological applications, using soft and hard X-rays. These sources include the currently most powerful light sources in the world (hard X-ray sources) and are characterised by extremely high powers and high transverse coherence, but the first FELs had reduced longitudinal coherence. Now it is possible to achieve good longitudinal coherence (narrow bandwidth in the frequency domain) and here we discuss and illustrate a range of experiments utilising this property, and their underlying physics. The primary applications are those which require high resolution (for example resonant experiments), or temporal coherence (for example coherent control experiments). The currently available light sources extend the vast range of laboratory laser techniques to short wavelengths.

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

Cited by 13 publications

References 79 publications

Colloquium : Multiconfigurational time-dependent Hartree approaches for indistinguishable particles

Colloquium : Multiconfigurational time-dependent Hartree approaches for indistinguishable particles

Photoionization of aligned excited states in neon by attosecond laser pulses

Atomic, molecular and optical physics applications of longitudinally coherent and narrow bandwidth Free-Electron Lasers

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