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Ab initioapproach to model x-ray diffraction in warm dense matter
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Vorberger, Jan and Gericke, Dirk O. (2015) Ab initioapproach to model x-ray diffraction in warm dense matter. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), 91 (3). 033112. doi:10.1103/PhysRevE.91.033112 ISSN 1539-3755.
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Official URL: http://dx.doi.org/10.1103/PhysRevE.91.033112
Abstract
It is demonstrated how the static electron-electron structure factor in warm dense matter can be obtained from density functional theory in combination with quantum Monte Carlo data. In contrast to theories assuming well-separated bound and free states, this ab initio approach yields also valid results for systems close to the Mott transition (pressure ionization), where bound states are strongly modified and merge with the continuum. The approach is applied to x-ray Thomson scattering and compared to predictions of the Chihara formula whereby we use the ion-ion and electron-ion structure from the same simulations. The results show significant deviations of the screening cloud from the often applied Debye-like form.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
| Journal or Publication Title: | Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) | ||||
| Publisher: | American Physical Society | ||||
| ISSN: | 1539-3755 | ||||
| Official Date: | 24 March 2015 | ||||
| Dates: |
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| Volume: | 91 | ||||
| Number: | 3 | ||||
| Article Number: | 033112 | ||||
| DOI: | 10.1103/PhysRevE.91.033112 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published |
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