Theoretical study of orientation-dependent multiphoton ionization of polyatomic molecules in intense ultrashort laser fields: A new time-dependent Voronoi-cell finite difference method

Son, Sang−Kil; Chu, Shih‐I

doi:10.1016/j.chemphys.2009.09.006

Cited by 37 publications

(39 citation statements)

References 74 publications

(84 reference statements)

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“…The time evolution of the wavefunction in the soft Coulomb potential (2), starting from the "initial" wavefunction (6)- (18), is evaluated by propagating the time dependent Schrödinger equation…”

Section: Figurementioning

confidence: 99%

“…This system, and the corresponding bound system H 2 , has served as a reference for developing quantum dynamical methods and demonstrations of fundamental effects in attosecond molecular dynamics, in several recent studies, including refs. [6,[12][13][14][15][16][17][18]62,[69][70][71].…”

Section: Introductionmentioning

confidence: 99%

“…The significance of reaction pathways on complex energy landscapes is, for example, evident for chemical reactions [1] and for some phase transformations [2]; whether a similar picture is appropriate for electronic transitions is currently under investigation [3][4][5][6]; see also the special issue on attosecond molecular dynamics [7] with various contributions, including refs. [8][9][10][11][12][13][14][15][16][17][18][19][20][21]. The essential time ranges on the atomic scale are femtoseconds/picoseconds for the motion of nuclei and down to attoseconds for rearrangements of charge density.…”

Section: Introductionmentioning

confidence: 99%

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Quantum model simulations of attosecond electron diffraction

Baum

Manz

Schild

2010

Sci. China Phys. Mech. Astron.

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Ultrafast diffraction with free attosecond electron pulses promises insight into the four-dimensional motion of charge density in atoms, molecules and condensed matter. Here we consider the quantum dynamics of the electron-electron scattering process on an attosecond time scale. By numerically solving the time-dependent two-electron Schrödinger equation, we investigate the interaction of an incoming keV-range electron wavepacket by the bound electron of an aligned H + 2 molecule, using a one-dimensional model. Our findings reveal the ratio of elastic to inelastic contributions, the role of exchange interaction, and the influence of the molecular electron density to diffraction. Momentum transfer during the scattering process, from the incoming to the bound electron mediated by the nuclei, leaves the bound electron in a state of coherent oscillation with attosecond recurrences. Entanglement causes related state-selective oscillations in the phase shift of the scattered electron. Two scenarios of distinguishable and indistinguishable free and bound electrons yield equivalent results, irrespective of the electronic spins. This suggests to employ the scenario of distinguishable electrons, which is computationally less demanding. Our findings support the possibility of using electron diffraction for imaging the motion of charge density, but also suggest the application of free electron pulses for inducing attosecond dynamics. ultrafast electron diffraction, scattering theory, attosecond dynamics, entanglement, coherence

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Section: Figurementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Quantum model simulations of attosecond electron diffraction

Baum

Manz

Schild

2010

Sci. China Phys. Mech. Astron.

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“…This VFD method opens a new path to numerically solve electronic structures of polyatomic molecules with the all-electron realistic Coulomb potential. As an accurate and efficient Kohn-Sham equation solver for polyatomic molecules, the VFD method has been advantageously suitable for time-dependent DFT calculations [50,51] because it does not demand massive integration to construct the time-dependent Hamiltonian. In the present work, we have discussed only nearest natural neighbors as the first-order VFD method.…”

Section: Resultsmentioning

confidence: 99%

“…The discrete Laplacian operator in the VFD scheme was proposed by Sukumar and colleagues [25,26], and its symmetric form has been applied to solve the time-dependent Schrödinger equation [50,51]. Here we focus on the explicit expressions of the Hamiltonian matrix elements to solve the time-independent Schrödinger equation in detail.…”

Section: Voronoi-cell Finite Differencementioning

confidence: 99%