Extraction of state-resolved information from systems with a fractional number of electrons within the framework of time-dependent density functional theory

Wang, Feng; Yao, Yugui; Calvayrac, F.; Zhang, Feng-Shou

doi:10.1063/1.4962908

Cited by 4 publications

(2 citation statements)

References 46 publications

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“…A spin-dependent ALDA calculation with self-interaction corrections included, on the other hand, showed better agreement with the experimental data in the low-energy range [23]. State-resolved TDDFT capture results were reported in [43].…”

Section: Energy Loss Bgm Bgm; Response Sc-ccc Bailey 15mentioning

confidence: 75%

Time-Dependent Density Functional Theory for Atomic Collisions: A Progress Report

Kirchner

2024

Atoms

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In this paper, the current status of time-dependent density functional theory (TDDFT)-based calculations for ion–atom collision problems is reviewed. Most if not all reported calculations rely on the semiclassical approximation of heavy particle collision physics and the time-dependent Kohn–Sham (TDKS) scheme for computing the electronic density of the system. According to the foundational Runge–Gross theorem, all information available about the electronic many-body system is encoded in the density; however, in practice it is often not known how to extract it without resorting to modelling and approximations. This is in addition to a necessarily approximate implementation of the TDKS scheme due to the lack of precise knowledge about the potential that drives the equations. Notwithstanding these limitations, an impressive body of work has been accumulated over the past few decades. A sample of the results obtained for various collision systems is discussed here, in addition to the formal underpinnings and theoretical and practical challenges of the application of TDDFT to atomic collision problems, which are expounded in mostly nontechnical terms. Open problems and potential future directions are outlined as well.

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Section: Energy Loss Bgm Bgm; Response Sc-ccc Bailey 15mentioning

confidence: 75%

Time-Dependent Density Functional Theory for Atomic Collisions: A Progress Report

Kirchner

2024

Atoms

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“…Non-stationary populations during field-free propagation was first discussed in the TDHF method in nuclear physics [117,[119][120][121], and later, in time-dependent density functional theory in atomic and molecular physics [122][123][124]. Padmanaban and Nest [125] showed that the energy eigenvalues of stationary states, calculated from the Fourier transform of the autocorrelation function of an MCTDHF wave function, depend on the laser pulse employed in the excitation and ascribed the dependence to the nonlinearity in the equations of motion.…”

Section: Introductionmentioning

confidence: 99%

Excited-state populations in the multiconfiguration time-dependent Hartree–Fock method

Lötstedt¹,

Szidarovszky²,

Faisal³

et al. 2020

J. Phys. B: At. Mol. Opt. Phys.

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We study time-dependent populations in the excited states of many-electron atoms and molecules with the multiconfiguration time-dependent Hartree–Fock method and reveal the non-stationary behavior of the excited-state populations during field-free propagation originating from the nonlinear character of the equations of motion. We calculate the time-dependent populations of the three lowest singlet S states in a helium atom for two different cases of intense laser-atom interaction. In the first case, He is excited by a VUV pulse with the central wavelength of 108 nm, which is two-photon resonant with the transition. In the second case, He is excited by an off-resonant UV laser pulse with the central wavelength of 200 nm. We obtain the stationary wave functions of the excited states by imaginary time propagation and show that the populations oscillate as a function of time even after the laser pulse has vanished. The time-dependent variations in the populations in the respective eigenstates can be sufficiently suppressed when the number of orbitals adopted in the expansion of the wave function exceeds eight.

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Calculation of electron capture probability of energetic protons colliding with rare-gas atoms: A comparison study on four methods

et al. 2021

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Extraction of state-resolved information from systems with a fractional number of electrons within the framework of time-dependent density functional theory

Cited by 4 publications

References 46 publications

Time-Dependent Density Functional Theory for Atomic Collisions: A Progress Report

Time-Dependent Density Functional Theory for Atomic Collisions: A Progress Report

Excited-state populations in the multiconfiguration time-dependent Hartree–Fock method

Calculation of electron capture probability of energetic protons colliding with rare-gas atoms: A comparison study on four methods

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