prikaz prve stranice dokumenta Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)
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Scientific paper - Original scientific paper
Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)
Physical review B: Condensed matter and materials physics, 90 (2014), 7; 075414. https://doi.org/10.1103/PhysRevB.90.075414
Lončarić, Ivor; Despoja, Vito

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Lončarić, I. & Despoja, V. (2014). Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111). Physical review B: Condensed matter and materials physics, 90. (7). doi: 10.1103/PhysRevB.90.075414

Lončarić, Ivor and Vito Despoja. "Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)." Physical review B: Condensed matter and materials physics, vol. 90, no. 7, 2014. https://doi.org/10.1103/PhysRevB.90.075414

Lončarić, Ivor and Vito Despoja. "Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)." Physical review B: Condensed matter and materials physics 90, no. 7 (2014). https://doi.org/10.1103/PhysRevB.90.075414

Lončarić, I. and Despoja, V. (2014) 'Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)', Physical review B: Condensed matter and materials physics, 90(7). doi: 10.1103/PhysRevB.90.075414

Lončarić I, Despoja V. Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111). Physical review B: Condensed matter and materials physics [Internet]. 2014 [cited 2024 December 23];90(7). doi: 10.1103/PhysRevB.90.075414

I. Lončarić and V. Despoja, "Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)", Physical review B: Condensed matter and materials physics, vol. 90, no. 7, 2014. [Online]. Available at: https://urn.nsk.hr/urn:nbn:hr:217:409151. [Accessed: 23 December 2024]

Metadata
Title (english)Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)
AuthorIvor Lončarić
AuthorVito Despoja
Author's institutionUniversity of Zagreb
Faculty of Science
(Department of Physics)
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Physics
Abstract (english)
We have benchmarked long range behavior of seven different van der Waals functionals comparing them with our ACF-RPA correlation calculations for graphene on a Ag(111) system. Correlation given by the second version of van der Waals density functional vdW-DF2 agrees remarkably well with our random phase approximation (RPA) calculation in the long range region. In the intermediate and shorter range regions combining vdW-DF2 correlation with proper exchange functional becomes important. We compared the results of the van der Waals functionals in this region to the previous RPA calculations and to some extent to experimental observations, and calculated that the combined vdW-DF2(C09x) or rev-vdW-DF2 functionals show satisfactory behavior.
Keywords (english)
Languageenglish
Publication typeScientific paper - Original scientific paper
Publication statusPublished
Peer reviewPeer review - international
Publication versionPublished version
Journal titlePhysical review B: Condensed matter and materials physics
Numberingvol. 90, no. 7, 075414
p-ISSN1098-0121
e-ISSN1550-235X
DOIhttps://doi.org/10.1103/PhysRevB.90.075414
URN:NBNurn:nbn:hr:217:409151
Publication2014
Document URLhttps://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.075414
Type of resourceText
Access conditionsOpen access
Terms of useLicence In copyright icon
Public noteCopyright (2014) by the American Physical Society. Received 15 May 2014; revised manuscript received 1 August 2014; published 18 August 2014.
Created on2019-12-02 20:32:57