The Library
GW space-time method : energy band gap of solid hydrogen
Tools
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.
|
PDF
WRAP-GW-space-time-method-energy-band-gap-of-solid-hydrogen-Davydov-2022.pdf - Published Version - Requires a PDF viewer. Download (2475Kb) | Preview |
Official URL: http://dx.doi.org/10.1103/PhysRevB.105.155136
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: |
|
||||||||||
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: |
|
||||||||||
Open Access Version: |
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |
Downloads
Downloads per month over past year