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Orbital-free density-functional theory simulations of the dynamic structure factor of warm dense aluminum.

Abstract:

Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the dynamic ion structure factor of warm solid density aluminum at T=0.5 eV and T=5 eV. We validate the OF DFT method in the warm dense matter regime through comparison of the static and thermodynamic properties with the more complete Kohn-Sham DFT. This extension of OF DFT to dynamic properties indicates that previously used models based on classical molecular dynamics may be inadequate to captu...

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Publication status:
Published

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Journal:
Physical review letters
Volume:
111
Issue:
17
Pages:
175002
Publication date:
2013-10-05
DOI:
EISSN:
1079-7114
ISSN:
0031-9007
URN:
uuid:77baca1e-829f-4009-8e3e-ba9580e93133
Source identifiers:
439548
Local pid:
pubs:439548
Language:
English

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