Interpretation of van der Waals density functionals

Physical Review B - Condensed Matter and Materials Physics

Volumn 90, Issue 7, 2014, Pages

  Hyldgaard, Per ^a,b   Berland, Kristian ^a   Schröder, Elsebeth ^a  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^b MALMÖ UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84911094657     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.90.075148     Document Type: Article

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115. The hollow (Equation presented), formed by a shell with a near-metallic nature [101,102], supplements graphene and metallic nanotubes as examples where the modern expanded vdW-DF versions cannot capture the vdW interaction across all length scales. In (Equation presented) screening leads to the creation of a (Equation presented) plasmon excitation of vanishing frequency and a per-fragment response that differs markedly from that obtained by treating the molecular fragments at the GGA level [101,102]. When studying the vdW attraction at larger separations it is not possible to both truncate the screening and represent these hollow/extended structures as just a single molecular-type fragment with a GGA-type screening (as the recent vdW-DF versions do) [99,101-103,105].
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