Numerical aspects of real-space approaches to strong-field electron dynamics

Wijn, Astrid S. de; Kümmel, Stephan; Lein, Manfred

doi:10.1016/j.jcp.2007.03.022

Cited by 18 publications

(12 citation statements)

References 36 publications

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“…24 It can be used to study both linear and nonlinear response functions and also the response of the system in the nonperturbative region. 25,26 It also enables a straightforward study of the combined electron-ion dynamics. 27 In an IXS experiment one measures the double differential cross section which is within the first Born approximation given by…”

Section: Methodsmentioning

confidence: 99%

Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules

Sakko

Rubio

Hakala

et al. 2010

The Journal of Chemical Physics

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We apply time-dependent density functional theory to study the valence electron excitations of molecules and generalize the typically used time-propagation scheme and Casida's method to calculate the full wavevector dependent response function. This allows the computational study of dipole-forbidden valence electron transitions and the dispersion of spectral weight as a function of the wavevector. The method provides a novel analysis tool for spectroscopic methods such as inelastic x-ray scattering and electron energy loss spectroscopy. We present results for benzene and CF(3)Cl and make a comparison with experimental results.

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Section: Methodsmentioning

confidence: 99%

Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules

Sakko

Rubio

Hakala

et al. 2010

The Journal of Chemical Physics

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“…Taking the spatial wave function to be be symmetric under exchange of electrons, the time-dependent Schrödinger equation i@@ t H is solved numerically. The twoelectron wave function obtained in this way allows to calculate the exact time-dependent density nz; t 2 R j z; z 0 ; tj 2 dz 0 and, via the inversion of the timedependent KS equation (TDKS) [20,33], the exact timedependent KS potential v ex s . From the latter, the exact correlation potential…”

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confidence: 99%

“…To find v ext;0 for a given n 0 we implemented a generalization of an iterative scheme [34]. Starting with an initial guess v 1 ext;0 for v ext;0 we calculate [33] the corresponding ground-state wave function, which in turn yields the density n 1 0 corresponding to v 1 ext;0 . Then a new potential is constructed according to the rule…”

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confidence: 99%

“…The results shown below are obtained during a 4-cycle pulse with linear turn-on and -off for two cycles each. Our comparison now is done in the way that is most useful to assess the accuracy of the adiabatically exact approximation in practice: We propagate [33] the KS orbital while using at every time step the adiabatically exact approximation of v c that is obtained self-consistently from the KS density [35].…”

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confidence: 99%

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Adiabatic Approximation in Nonperturbative Time-Dependent Density-Functional Theory

2008

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We construct the exact exchange-correlation potential of time-dependent density-functional theory and the approximation to it that is adiabatic but exact otherwise. For the strong-field double ionization of the Helium atom these two potentials are virtually identical. Thus, memory effects play a negligible role in this paradigm process of nonlinear, nonperturbative electron dynamics. We identify the regime of high-frequency excitations where the adiabatic approximation breaks down and explicitly calculate the nonadiabatic contribution to the exchange-correlation potential.

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“…and the time step size is 0.0333 a.u. For other details, see [32]. The observable that we investigate is the average number of escaped electrons N (t) − N (t = 0), where…”

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confidence: 99%

Strong-field ionization in time-dependent density functional theory

2008

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Ionization in a strong laser field is a prime example of non-perturbative, correlated electron dynamics. Simulating such processes on a first-principles basis is a major theoretical challenge. We demonstrate that time-dependent density functional theory (TDDFT) on the basis of a newly developed functional for the correlation potential incorporates the relevant electron interaction effects. The central idea of our approach is to exploit information about exact groundstate correlation in approximate time-dependent calculations. The new functional provides an accurate description of the paradigm problem of the double ionization of the Helium atom, showing that TDDFT is a viable tool for strong-field calculations.

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Numerical aspects of real-space approaches to strong-field electron dynamics

Cited by 18 publications

References 36 publications

Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules

Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules

Adiabatic Approximation in Nonperturbative Time-Dependent Density-Functional Theory

Strong-field ionization in time-dependent density functional theory

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