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Your search keyword '"Varga, Kálmán"' showing total 5 results
Start Over Author "Varga, Kálmán" Topic time-dependent density functional theory Database Academic Search Index
5 results on '"Varga, Kálmán"'

1. Time-dependent density-functional study of the ionization and fragmentation of C2H2 and H2 by strong circularly polarized laser pulses.

Author

Russakoff, Arthur and Varga, Kálmán

Subjects
*TIME-dependent density functional theory, *LASER pulses, *ACETYLENE, *HYDROGEN, *EHRENFEST'S theorem
Abstract

The ionization and fragmentation dynamics of acetylene and the hydrogen molecule driven by strong short circularly polarized laser pulses are investigated within the framework of the time-dependent density-functional theory coupled with the Ehrenfest dynamics. The effects of alignment are considered and the dynamics is compared to that driven by linearly polarized pulses. It is found that the coupled ion-electron dynamics of both molecules driven by circularly polarized pulses follows the enhanced ionization mechanism, as was found in previous theoretical studies with linearly polarized pulses. A moderate localization asymmetry in the ionization dynamics of the hydrogen molecule was also found, in qualitative agreement with previous experimental investigations. [ABSTRACT FROM AUTHOR]

Published
2015
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2. Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory.

Author

Malave, Justin, Ahrens, Alexander, Pitagora, Daniel, Covington, Cody, and Varga, Kálmán

Subjects
*TIME-dependent density functional theory, *OPTICAL spectra, *HARMONIC generation, *LIGHT absorption
Abstract

The quantum-electrodynamical time-dependent density functional theory equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Applications for molecules in cavities show the accuracy of the approach. Examples include the coupling strength and light frequency dependence of the energies, wave functions, optical absorption spectra, and Rabi splitting magnitudes in cavities, as well as a description of high harmonic generation in cavities. [ABSTRACT FROM AUTHOR]

Published
2022
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3. Simulation of photo-electron spectrum and electron scattering by dual time propagation.

Author

Bhan, Luke, Covington, Cody, Rivas, Jason, and Varga, Kálmán

Subjects
*ELECTRON scattering, *TIME-dependent density functional theory, *PHOTOELECTRON spectra, *WAVE packets, *MOLECULAR spectra, *SCATTERING (Physics)
Abstract

A dual time propagation approach is introduced to describe electron scattering and ionization. The space is divided into two regions, a central region with a full time-dependent Hamiltonian and an outer region where the kinetic operator and the laser field dominate. The two regions are connected by a source term. Time-dependent density functional theory calculations of wave packet scattering on molecules and photoelectron spectrum due to circularly polarized laser are presented to illustrate the efficiency and applicability of the approach. [ABSTRACT FROM AUTHOR]

Published
2021
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4. Erratum: "Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory" [J. Chem. Phys. 157, 194106 (2022)].

Author

Malave, Justin, Ahrens, Alexander, Pitagora, Daniel, Covington, Cody, and Varga, Kálmán

Subjects
*TIME-dependent density functional theory
Abstract

Erratum: "Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory" [J. Chem. Phys. In Eq. (2.22), a term, HT 12( r )2 ht , is missing. [Extracted from the article]

Published
2023
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5. Time-dependent density-functional study of the alignment-dependent ionization of acetylene and ethylene by strong laser pulses.

Author

Russakoff, Arthur, Bubin, Sergiy, Xinhua Xie, Erattupuzha, Sonia, Kitzler, Markus, and Varga, Kálmán

Subjects
*TIME-dependent density functional theory, *IONIZATION (Atomic physics), *ACETYLENE, *ETHYLENE, *LASER pulses, *EHRENFEST'S theorem
Abstract

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. [ABSTRACT FROM AUTHOR]

Published
2015
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