Search: onr:"swepub:oai:research.chalmers.se:aa3f6f9a-ca5c-442f-a3d5-f949396696f3" >
A density functiona...
A density functional for sparse matter
-
Langreth, D. C. (author)
-
- Lundqvist, Bengt, 1938 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
-
- Chakarova Käck, Svetla, 1977 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
-
show more...
-
Cooper, VR (author)
-
Dion, Max (author)
-
- Hyldgaard, Per, 1964 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
-
Kelkkanen, A (author)
-
- Kleis, Jesper, 1974 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
-
Kong, LZ (author)
-
Li, S (author)
-
Moses, PG (author)
-
Murray, E (author)
-
Puzder, Aaron (author)
-
- Rydberg, Henrik, 1968 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
-
- Schröder, Elsebeth, 1966 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
-
Thonhauser, Timo (author)
-
show less...
-
(creator_code:org_t)
- 2009-01-30
- 2009
- English.
-
In: Journal of Physics Condensed Matter. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 21:8, s. 084203-
- Related links:
-
http://dx.doi.org/10...
-
show more...
-
https://doi.org/10.1...
-
https://research.cha...
-
show less...
Abstract
Subject headings
Close
- Sparse matter is abundant and has both strong local bonds and weak nonbonding forces, in particular nonlocal van der Waals (vdW) forces between atoms separated by empty space. It encompasses a broad spectrum of systems, like soft matter, adsorption systems and biostructures. Density-functional theory (DFT), long since proven successful for dense matter, seems now to have come to a point, where useful extensions to sparse matter are available. In particular, a functional form, vdW-DF (Dion et al 2004 Phys. Rev. Lett. 92 246401; Thonhauser et al 2007 Phys. Rev. B 76 125112), has been proposed for the nonlocal correlations between electrons and applied to various relevant molecules and materials, including to those layered systems like graphite, boron nitride and molybdenum sulfide, to dimers of benzene, polycyclic aromatic hydrocarbons (PAHs), doped benzene, cytosine and DNA base pairs, to nonbonding forces in molecules, to adsorbed molecules, like benzene, naphthalene, phenol and adenine on graphite, alumina and metals, to polymer and carbon nanotube (CNT) crystals, and hydrogen storage in graphite and metal–organic frameworks (MOFs), and to the structure of DNA and of DNA with intercalators. Comparison with results from wavefunction calculations for the smaller systems and with experimental data for the extended ones show the vdW-DF path to be promising. This could have great ramifications.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Publication and Content Type
- art (subject category)
- ref (subject category)
Find in a library
To the university's database
- By the author/editor
-
Langreth, D. C.
-
Lundqvist, Bengt ...
-
Chakarova Käck, ...
-
Cooper, VR
-
Dion, Max
-
Hyldgaard, Per, ...
-
show more...
-
Kelkkanen, A
-
Kleis, Jesper, 1 ...
-
Kong, LZ
-
Li, S
-
Moses, PG
-
Murray, E
-
Puzder, Aaron
-
Rydberg, Henrik, ...
-
Schröder, Elsebe ...
-
Thonhauser, Timo
-
show less...
- About the subject
-
- NATURAL SCIENCES
-
NATURAL SCIENCES
-
and Physical Science ...
-
and Condensed Matter ...
- Articles in the publication
-
Journal of Physi ...
- By the university
-
Chalmers University of Technology