Time-dependent density-functional theory simulation for electron–ion dynamics in molecules under intense laser pulses

Kawashita, Y.; Nakatsukasa, Takashi; Yabana, Kazuhiro

doi:10.1088/0953-8984/21/6/064222

Cited by 29 publications

(24 citation statements)

References 37 publications

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“…TDDFT has been used to study the Coulomb explosion of deuterium [41,42], biomolecules immersed in liquid water [43], water clusters [44], and small hydrocarbon molecules [16]. TDDFT simulations have also been used to describe the electron-ion dynamics of H 2 S [45] and to simulate the Coulomb imaging of biphenyl [46]. The plan of this paper is as follows.…”

Section: Introductionmentioning

confidence: 99%

Time-dependent density-functional study of the alignment-dependent ionization of acetylene and ethylene by strong laser pulses

et al. 2015

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The alignment-dependent ionization of acetylene and ethylene in short laser pulses is investigated in the framework of the time-dependent density-functional theory coupled with Ehrenfest dynamics. The molecular alignment is found to have a substantial effect on the total ionization. Bond stretching is shown to cause an increase of the ionization efficiency, i.e., enhanced ionization, in qualitative agreement with previous theoretical investigations. It is also demonstrated that the enhanced ionization mechanism greatly enhances the ionization from the inner valence orbitals, and the ionization of the inner orbitals is primarily due to their extended weakly bound density tails.

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Section: Introductionmentioning

confidence: 99%

Time-dependent density-functional study of the alignment-dependent ionization of acetylene and ethylene by strong laser pulses

et al. 2015

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“…The LDA is complemented by an average-density selfinteraction correction (SIC), which has been shown to provide a reliable theoretical framework of electron dynamics in strong laser fields, in particular when the excitation leads to substantial ionization [14,15]. The detailed theoretical approach is given elsewhere, and shall only briefly be summarized here.…”

Section: Formal Framework a Time-dependent Local-density Approximentioning

confidence: 99%

Strong-field effects in the photoemission spectrum of theC60fullerene

et al. 2016

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Considering C60 as a model system for describing field emission from the extremity of a carbon nanotip, we explore electron emission from this fullerene excited by an intense, near-infrared, fewcycle laser pulse (10 13 -10 14 W/cm 2 , 912 nm, 8-cycle). To this end, we use time-dependent density functional theory augmented by a self-interaction correction. The ionic background of C60 is described by a soft jellium model. Particular attention is paid to the high energy electrons. Comparing the spectra at different emission angles, we find that, as a major result of this study, the photoelectrons are strongly peaked along the laser polarization axis forming a highly collimated electron beam in the forward direction, especially for the high energy electrons. Moreover, the high-energy plateau cut-off found in the simulations agrees well with estimates from the classical three-step model. We also investigate the build-up of the high-energy part of a photoelectron spectrum by a time-resolved analysis. In particular, the modulation on the plateau can be interpreted as contributions from intracycle and intercycle interferences.

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“…In the presence of high fields, there is hardly any alternative theory available, at least at the ab initio DFT level. Applications include nonlinear electron dynamics in metallic clusters [17], high harmonic generation [18], Coulomb explosion [19,20] dielectric breakdown [21], and coherent phonon generation [22].…”

Section: Introductionmentioning

confidence: 99%

Magnetic circular dichroism in real-time time-dependent density functional theory

Lee

Yabana

Bertsch

2011

The Journal of Chemical Physics

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We apply the adiabatic time-dependent density functional theory to magnetic circular dichroism (MCD) spectra using the real-space, real-time computational method. The standard formulas for the MCD response and its A and B terms are derived from the observables in the timedependent wave function. We find real time method is well suited for calculating the overall spectrum, particularly at higher excitation energies where individual excited states are numerous and overlapping. The MCD sum rules are derived and intepreted in the real-time formalism; we find that they are very useful for normalization purposes and assessing the accuracy of the theory.The method is applied to MCD spectrum of C 60 using the adiabatic energy functional from the local density approximation. The theory correctly predicts the signs of the A and B terms for the lowest allowed excitations. However, the magnitudes of the terms only show qualitative agreement with experiment.

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Time-dependent density-functional theory simulation for electron–ion dynamics in molecules under intense laser pulses

Cited by 29 publications

References 37 publications

Time-dependent density-functional study of the alignment-dependent ionization of acetylene and ethylene by strong laser pulses

Time-dependent density-functional study of the alignment-dependent ionization of acetylene and ethylene by strong laser pulses

Strong-field effects in the photoemission spectrum of theC60fullerene

Magnetic circular dichroism in real-time time-dependent density functional theory

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