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Title: Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

Abstract

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-fieldmore » approximation calculations. In conclusion, this tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.« less

Authors:
 [1]; ORCiD logo [2];  [2];  [2];  [2]; ORCiD logo [3]
  1. Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Chemistry
  2. Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Physics and Astronomy
  3. Louisiana State Univ., Baton Rouge, LA (United States). Center for Computation and Technology, Dept. of Chemistry
Publication Date:
Research Org.:
Louisiana State Univ., Baton Rouge, LA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1467880
Alternate Identifier(s):
OSTI ID: 1315846
Grant/Contract Number:  
SC0012462
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 9; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Sissay, Adonay, Abanador, Paul, Mauger, François, Gaarde, Mette, Schafer, Kenneth J., and Lopata, Kenneth. Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory. United States: N. p., 2016. Web. doi:10.1063/1.4961731.
Sissay, Adonay, Abanador, Paul, Mauger, François, Gaarde, Mette, Schafer, Kenneth J., & Lopata, Kenneth. Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory. United States. doi:https://doi.org/10.1063/1.4961731
Sissay, Adonay, Abanador, Paul, Mauger, François, Gaarde, Mette, Schafer, Kenneth J., and Lopata, Kenneth. Fri . "Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory". United States. doi:https://doi.org/10.1063/1.4961731. https://www.osti.gov/servlets/purl/1467880.
@article{osti_1467880,
title = {Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory},
author = {Sissay, Adonay and Abanador, Paul and Mauger, François and Gaarde, Mette and Schafer, Kenneth J. and Lopata, Kenneth},
abstractNote = {Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. In conclusion, this tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.},
doi = {10.1063/1.4961731},
journal = {Journal of Chemical Physics},
number = 9,
volume = 145,
place = {United States},
year = {2016},
month = {9}
}

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