| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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A Composite Ansatz for Calculation of Dynamical Structure Factor |
| Yupei Zhang1, Chongjie Mo2*, Ping Zhang3,4, and Wei Kang4* |
1HEDPS, Center for Applied Physics and Technology, and School of Physics, Peking University, Beijing 100871, China
2Beijing Computational Science Research Center, Beijing 100193, China
3Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
4HEDPS, Center for Applied Physics and Technology, and College of Engineering, Peking University, Beijing 100871, China
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Yupei Zhang, Chongjie Mo, Ping Zhang et al 2024 Chin. Phys. Lett. 41 017801 |
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Abstract We propose an ansatz without adjustable parameters for the calculation of a dynamical structure factor. The ansatz combines the quasi-particle Green's function, especially the contribution from the renormalization factor, and the exchange-correlation kernel from time-dependent density functional theory together, verified for typical metals and semiconductors from a plasmon excitation regime to the Compton scattering regime. It has the capability to reconcile both small-angle and large-angle inelastic x-ray scattering (IXS) signals with much-improved accuracy, which can be used as the theoretical base model, in inversely inferring electronic structures of condensed matter from IXS experimental signals directly. It may also be used to diagnose thermal parameters, such as temperature and density, of dense plasmas in x-ray Thomson scattering experiments.
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Received: 27 November 2023
Published: 24 January 2024
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