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  Ab Initio Cluster Approach for High Harmonic Generation in Liquids

Neufeld, O., Nourbakhsh, Z., Tancogne-Dejean, N., & Rubio, A. (2022). Ab Initio Cluster Approach for High Harmonic Generation in Liquids. Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.2c00235.

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2203.04707.pdf (Preprint), 2MB
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https://arxiv.org/abs/2203.04707 (Preprint)
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https://doi.org/10.1021/acs.jctc.2c00235 (Publisher version)
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 Creators:
Neufeld, O.1, 2, Author              
Nourbakhsh, Z.1, 2, Author              
Tancogne-Dejean, N.1, 2, Author              
Rubio, A.1, 2, 3, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free-Electron Laser Science, ou_persistent22              
3Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              

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Free keywords: Cluster chemistry, Hydrocarbons, Lasers, Liquids, Molecules
 Abstract: High harmonic generation (HHG) takes place in all phases of matter. In gaseous atomic and molecular media, it has been extensively studied and is very well understood. In solids, research is ongoing, but a consensus is forming for the dominant microscopic HHG mechanisms. In liquids, on the other hand, no established theory yet exists, and approaches developed for gases and solids are generally inapplicable, hindering our current understanding. We develop here a powerful and reliable ab initio cluster-based approach for describing the nonlinear interactions between isotropic bulk liquids and intense laser pulses. The scheme is based on time-dependent density functional theory and utilizes several approximations that make it feasible yet accurate in realistic systems. We demonstrate our approach with HHG calculations in water, ammonia, and methane liquids and compare the characteristic response of polar and nonpolar liquids. We identify unique features in the HHG spectra of liquid methane that could be utilized for ultrafast spectroscopy of its chemical and physical properties, including a structural minimum at 15–17 eV that is associated solely with the liquid phase. Our results pave the way to accessible calculations of HHG in liquids and illustrate the unique nonlinear nature of liquid systems.

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Language(s): eng - English
 Dates: 2022-03-092022-06-142022
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2203.04707
DOI: 10.1021/acs.jctc.2c00235
 Degree: -

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Project name : This work was supported by the Cluster of Excellence Advanced Imaging of Matter (AIM), Grupos Consolidados (IT1249-19), and SFB925.
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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: - Sequence Number: - Start / End Page: - Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832