Article
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Preserved in Portico This version is not peer-reviewed
Real-Time Extension of TAO-DFT
Version 1
: Received: 21 September 2023 / Approved: 22 September 2023 / Online: 22 September 2023 (11:40:32 CEST)
A peer-reviewed article of this Preprint also exists.
Tsai, H.-Y.; Chai, J.-D. Real-Time Extension of TAO-DFT. Molecules 2023, 28, 7247. https://doi.org/10.3390/molecules28217247 Tsai, H.-Y.; Chai, J.-D. Real-Time Extension of TAO-DFT. Molecules 2023, 28, 7247. https://doi.org/10.3390/molecules28217247
Abstract
Thermally-assisted-occupation density functional theory (TAO-DFT) has been an efficient electronic structure method for studying the ground-state properties of large electronic systems with multi-reference character over the past few years. To explore the time-dependent (TD) properties of electronic systems (e.g., subject to an intense laser pulse), in this work, we propose a real-time (RT) extension of TAO-DFT, denoted as RT-TAO-DFT. Besides, we employ RT-TAO-DFT to study the high-order harmonic generation (HHG) spectra and related TD properties of molecular hydrogen H2 at the equilibrium and stretched geometries, aligned along the polarization of an intense linearly polarized laser pulse. The TD properties obtained with RT-TAO-DFT are compared with those obtained with the widely used time-dependent Kohn-Sham (TDKS) method. In addition, issues related to the possible spin-symmetry breaking effects in the TD properties are discussed.
Keywords
RT-TAO-DFT; TAO-DFT; multi-reference character; real-time electron dynamics; time-dependent properties; high-order harmonic generation
Subject
Physical Sciences, Chemical Physics
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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