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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25104
|2 doi
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|a pubmed24n0926.xml
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|a (DE-627)NLM277836042
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|a (NLM)29116648
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|a DE-627
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|c DE-627
|e rakwb
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|a eng
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|a Azadi, Sam
|e verfasserin
|4 aut
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|a Nuclear quantum effects induce metallization of dense solid molecular hydrogen
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|c 2018
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|a Text
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|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the C2/c, Pc, and P63/m structures at pressures of 250, 300, and 350 GPa are calculated using the diffusion quantum Monte Carlo (DMC) method. The atomic configurations are obtained from ab initio path-integral molecular dynamics (PIMD) simulations at 300 K and 300 GPa to investigate the impact of zero-point energy and temperature-induced motion of the protons including anharmonic effects. We find that finite temperature and nuclear quantum effects reduce the band-gaps substantially, leading to metallization of the C2/c and Pc phases via band overlap; the effect on the band-gap of the P63/m structure is less pronounced. Our combined DMC-PIMD simulations predict that there are no excitonic or quasiparticle energy gaps for the C2/c and Pc phases at 300 GPa and 300 K. Our results also indicate a strong correlation between the band-gap energy and vibron modes. This strong coupling induces a band-gap reduction of more than 2.46 eV in high-pressure solid molecular hydrogen. Comparing our DMC-PIMD with experimental results available, we conclude that none of the structures proposed is a good candidate for phases III and IV of solid hydrogen. © 2017 Wiley Periodicals, Inc
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|a Journal Article
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|a Car-Parrinello molecular dynamics
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|a metallic hydrogen
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|a nuclear quantum effects
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|a path-integral molecular dynamics
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| 650 |
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|a quantum Monte Carlo
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|a Singh, Ranber
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kühne, Thomas D
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 39(2018), 5 vom: 15. Feb., Seite 262-268
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:39
|g year:2018
|g number:5
|g day:15
|g month:02
|g pages:262-268
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|u http://dx.doi.org/10.1002/jcc.25104
|3 Volltext
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