Unified view on multiconfigurational time propagation for systems consisting of identical particles

Alon, Ofir E.; Streltsov, Alexej I.; Cederbaum, Lorenz S.

doi:10.1063/1.2771159

Cited by 147 publications

(200 citation statements)

References 26 publications

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“…Being formulated for bosonic particles the method is known as MCTDHB [32], and for fermions as MCTDHF [33][34][35][36][37]. In the present work which is on a single electron we utilize a particular code implemented for MCTDHF [37] which is based on the general formulation of the problem given in [38] and has been slightly modified here to efficiently propagate single-particle wave packets in the presence of strong pulses. This code has also the potential to attack the problem of propagation of several particles on large spatial grids.…”

Section: Introductionmentioning

confidence: 99%

Photoionization of hydrogen atoms by coherent intense high-frequency short laser pulses: Direct propagation of electron wave packets on large spatial grids

2013

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The time-dependent Schrödinger equation for the hydrogen atom and its interaction with coherent intense high-frequency short laser pulses is solved numerically exactly by propagating the singleelectron wave packets. Thereby, the wavefunction is followed in space and time for times longer than the pulse duration. Results are explicitly shown for 3 and 10 fs pulses. Particular attention is paid to identifying the effect of dynamic interference of photoelectrons emitted with the same kinetic energy at different times during the rising and falling sides of the pulse predicted in [Ph.V. Demekhin and L.S. Cederbaum, Phys. Rev. Lett. 108, 253001 (2012)]. In order to be able to see the dynamic interference pattern in the computed electron spectra, the photoelectron wave packet has to be propagated over long distances. Clearly, complex absorption potentials often employed to compute spectra of emitted particles cannot be used to detect dynamic interference. For the considered high-frequency pulses of 3 and 10 fs durations, this requires enormously large spatial grids. The presently computed photoionization and above-threshold ionization spectra are found to exhibit pronounced dynamic interference patterns. Where available, the patterns are in very good agreement with previously published results on the photoionization spectra which have been computed using a completely different method, thus supporting the previously made assumption that the above-threshold ionization processes are very weak for the considered pulse intensities and high carrier frequency. The quiver motion in space and time of a free electron in strong laser pulses is also investigated numerically. Finally, a discussion is presented of how fast the atom is ionized by an intense pulse.

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Section: Introductionmentioning

confidence: 99%

Photoionization of hydrogen atoms by coherent intense high-frequency short laser pulses: Direct propagation of electron wave packets on large spatial grids

2013

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“…MCTDH has been applied extensively to study the nuclear dynamics of multidimensional systems. Systems of identical particles can be studied with the help of the MCTDH method but this involves a large amount of redundant coefficients in the multiconfigurational expansion [22]. A variant that is applicable to the case of many-electron systems is known as the multiconfiguration time-dependent Hartree-Fock (MCTDHF) method [23].…”

Section: Introductionmentioning

confidence: 99%

Multiconfiguration time-dependent Hartree approach for electron-nuclear correlation in strong laser fields

Jhala

Lein

2010

Phys. Rev. A

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The multiconfiguration time-dependent Hartree approach is applied to study the electron-nuclear correlation in the dynamics of molecules subject to strong external laser fields, using the example of a model hydrogen molecular ion. The ground state of the system is well described by as few as two single-particle functions per degree of freedom. A significantly larger but moderate number of configurations is required to predict laser-induced fragmentation probabilities and high-order harmonic generation spectra accurately, showing that the correlation between electronic and nuclear degree of freedom is strongly increased by the presence of the laser field.

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“…The multiconfiguration time-dependent Hartree-Fock (MCTDHF) algorithm [24][25][26][27][28][29][30][31][32] is an adaptive method for calculating nonpertubative electronic dynamics in molecules. In a recently described numerical implementation [33,34] that we use here, all electrons are active, all orbitals are time-dependent, and any number of them may be ionized.…”

Section: Methodsmentioning

confidence: 99%

Ultrafast population transfer to excited valence levels of a molecule driven by x-ray pulses

Haxton

McCurdy

2014

Phys. Rev. A

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First-principles quantum mechanical calculations of an intense-field ultrafast two-color core hole stimulated Raman process in nitric oxide are presented. They employ the Multiconfiguration TimeDependent Hartree-Fock (MCTDHF) method with all 15 electrons active. These calculations demonstrate a robust excitation localized on an atom through a core-electron stimulated Raman transition, the first step in proposed stimulated X-ray Raman spectroscopy experiments. A total population transfer of approximately 41% into valence excited states and 30% ionization is obtained via two concurrent 1.31fs pulses of maximum intensity 0.5 and 3 ×10 17 W cm −2 . It is found that both resonant and nonresonant (via the continuum) Raman transitions contribute. All aspects of these calculations except for AC stark shifts are converged with a modest basis of 11 orbitals, demonstrating the efficiency of MCTDHF for the treatment of nonperturbative electronic dynamics in molecules.

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Unified view on multiconfigurational time propagation for systems consisting of identical particles

Cited by 147 publications

References 26 publications

Photoionization of hydrogen atoms by coherent intense high-frequency short laser pulses: Direct propagation of electron wave packets on large spatial grids

Photoionization of hydrogen atoms by coherent intense high-frequency short laser pulses: Direct propagation of electron wave packets on large spatial grids

Multiconfiguration time-dependent Hartree approach for electron-nuclear correlation in strong laser fields

Ultrafast population transfer to excited valence levels of a molecule driven by x-ray pulses

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