Azadi, Sam, Davydov, Arkadiy and Kozik, Evgeny (2022) GW space-time method : energy band gap of solid hydrogen. Physical Review B (Condensed Matter and Materials Physics), 105 (15). 155136. doi:10.1103/PhysRevB.105.155136 ISSN 2469-9950.

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Abstract

We implement the GWspace-time method at finite temperatures, in which the Green's function G and the screened Coulomb interaction W are represented in the real space on a suitable mesh and in imaginary time in terms of Chebyshev polynomials, paying particular attention to controlling systematic errors of the representation. Having validated the technique by the canonical application to silicon and germanium, we apply it to the calculation of band gaps in hexagonal solid hydrogen with the bare Green's function obtained from density functional approximation and the interaction screened within the random phase approximation. The results, obtained from the asymptotic decay of the full Green's function without resorting to analytic continuation, suggest that the solid hydrogen above 150 GPa cannot adopt an orientationally ordered hexagonal-closed-pack structure due to its metallic behavior. The demonstrated ability of the method to store the full G and W functions in memory with sufficient accuracy is crucial for its subsequent extensions to include higher orders of the diagrammatic series by means of diagrammatic Monte Carlo algorithms.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing
Library of Congress Subject Headings (LCSH):	Condensed matter, Solid hydrogen, Green's functions, Materials science -- Mathematical models
Journal or Publication Title:	Physical Review B (Condensed Matter and Materials Physics)
Publisher:	American Physical Society
ISSN:	2469-9950
Official Date:	April 2022
Dates:	Date Event April 2022 Published 19 April 2022 Available 6 April 2022 Accepted 24 October 2020 Submitted
Volume:	105
Number:	15
Number of Pages:	10
Article Number:	155136
DOI:	10.1103/PhysRevB.105.155136
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Date of first compliant deposit:	24 May 2022
Date of first compliant Open Access:	24 May 2022
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID UNSPECIFIED Simons Foundation http://dx.doi.org/10.13039/100000893
Open Access Version:	ArXiv

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