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

Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J.; Lopata, Kenneth

doi:10.1063/1.4961731

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

Journal Article · Fri Sep 02 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4961731· OSTI ID:1467880

Sissay, Adonay ^[1];

^[2]; Mauger, François ^[2]; Gaarde, Mette ^[2]; Schafer, Kenneth J. ^[2];

^[3]

Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Chemistry
Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Physics and Astronomy
Louisiana State Univ., Baton Rouge, LA (United States). Center for Computation and Technology, Dept. of Chemistry

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.

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Research Organization:: Louisiana State Univ., Baton Rouge, LA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012462

OSTI ID:: 1467880

Alternate ID(s):: OSTI ID: 1315846

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 9; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 34 works

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