Gutenberg Open Science: Quantum Monte Carlo study of high pressure solid molecular hydrogen

Please use this identifier to cite or link to this item: http://doi.org/10.25358/openscience-8092

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DC Field	Value	Language
dc.contributor.author	Kühne, Thomas	-
dc.contributor.author	Azadi, Sam	-
dc.contributor.author	Foulkes, W. M. C.	-
dc.date.accessioned	2022-10-18T09:40:49Z	-
dc.date.available	2022-10-18T09:40:49Z	-
dc.date.issued	2013	-
dc.identifier.uri	https://openscience.ub.uni-mainz.de/handle/20.500.12030/8107	-
dc.description.abstract	We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground-state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular hydrogen. We account for finite-size errors by combining the use of twist-averaged boundary conditions with corrections obtained using the Kwee–Zhang–Krakauer functional in density functional theory. To study the closure of the band gap with increasing pressure, we perform quasi-particle many-body calculations using the GW method. In the static approximation, our DMC simulations indicate a transition from the insulating Cmca-12 structure to the metallic Cmca structure at around 375 GPa. The GW band gap of Cmca-12 closes at roughly the same pressure. In the dynamic DMC phase diagram, which includes the effects of zero-point energy in the quasi-harmonic approximation, the Cmca-12 structure remains stable up to 430 GPa, well above the pressure at which the GW band gap closes. Our results predict that the semimetallic state observed experimentally at around 360 GPa (2012 Phys. Rev. Lett. 108, 146402) may correspond to the Cmca-12 structure near the pressure at which the band gap closes. The dynamic DMC phase diagram indicates that the hexagonal-close-packed P63/m structure, which has the largest band gap of the insulating structures considered, is stable up to 220 GPa. This is consistent with recent x-ray data taken at pressures up to 183 GPa (2010 Phys. Rev. B 82 060101), which also reported a hexagonal-close-packed arrangement of hydrogen molecules.	en_GB
dc.description.sponsorship	DFG, Open Access-Publizieren Universität Mainz / Universitätsmedizin	de
dc.language.iso	eng	de
dc.rights	CC BY	*
dc.rights.uri	https://creativecommons.org/licenses/by/3.0/	*
dc.subject.ddc	540 Chemie	de_DE
dc.subject.ddc	540 Chemistry and allied sciences	en_GB
dc.title	Quantum Monte Carlo study of high pressure solid molecular hydrogen	en_GB
dc.type	Zeitschriftenaufsatz	de
dc.identifier.doi	http://doi.org/10.25358/openscience-8092	-
jgu.type.dinitype	article	en_GB
jgu.type.version	Published version	de
jgu.type.resource	Text	de
jgu.organisation.department	FB 09 Chemie, Pharmazie u. Geowissensch.	de
jgu.organisation.number	7950	-
jgu.organisation.name	Johannes Gutenberg-Universität Mainz	-
jgu.rights.accessrights	openAccess	-
jgu.journal.title	New journal of physics	de
jgu.journal.volume	15	de
jgu.journal.issue	11	de
jgu.pages.alternative	Art. 113005	de
jgu.publisher.year	2013	-
jgu.publisher.name	IOP	de
jgu.publisher.place	London	de
jgu.publisher.uri	http://dx.doi.org/10.1088/1367-2630/15/11/113005	de
jgu.publisher.issn	1367-2630	de
jgu.organisation.place	Mainz	-
jgu.subject.ddccode	540	de
opus.date.modified	2018-07-31T10:07:51Z	-
opus.subject.dfgcode	00-000	-
opus.organisation.string	FB 09: Chemie, Pharmazie und Geowissenschaften: Institut für Physikalische Chemie	de_DE
opus.identifier.opusid	25158	-
opus.institute.number	0906	-
opus.metadataonly	false	-
opus.type.contenttype	Keine	de_DE
opus.type.contenttype	None	en_EN
opus.affiliated	Kühne, Thomas	-
jgu.publisher.doi	10.1088/1367-2630/15/11/113005	de
jgu.organisation.ror	https://ror.org/023b0x485	-
Appears in collections:	DFG-OA-Publizieren (2012 - 2017)

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