Sökning: onr:"swepub:oai:research.chalmers.se:064162bb-06fb-4d82-96bc-e7104c69a083" >
van der Waals densi...
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
-
- Berland, Kristian, 1983 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
- Arter, Calvin A. (författare)
- Wake Forest University
-
- Cooper, Valentino R (författare)
- Oak Ridge National Laboratory
-
visa fler...
-
- Lee, Kyuho (författare)
- University of California,Lawrence Berkeley National Laboratory
-
- Lundqvist, Bengt, 1938 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
- Schröder, Elsebeth, 1966 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
- Thonhauser, T (författare)
- Wake Forest University
-
- Hyldgaard, Per, 1964 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
visa färre...
-
(creator_code:org_t)
- AIP Publishing, 2014
- 2014
- Engelska.
-
Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 1089-7690 .- 0021-9606. ; 140:18, s. 18A539 -
- Relaterad länk:
-
http://publications.... (primary) (free)
-
visa fler...
-
http://publications....
-
https://research.cha...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory. One proposed approach, the van der Waals density functional (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate and robust functionals. A very recent functional within this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B89, 035412 (2014)] stands out in its attempt to use an exchange energy derived from the same plasmon-based theory from which the nonlocal correlation energy was derived. Encouraged by its good performance for solids, layered materials, and aromatic molecules, we apply it to several systems that are characterized by competing interactions. These include the ferroelectric response in PbTiO3, the adsorption of small molecules within metal-organic frameworks, the graphite/diamond phase transition, and the adsorption of an aromatic-molecule on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited to tackle these challenging systems. In addition to being a competitive density functional for sparse matter, the vdW-DF-cx construction presents a more robust general-purpose functional that could be applied to a range of materials problems with a variety of competing interactions.
Ämnesord
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Annan materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Other Materials Engineering (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Nanoteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Nano-technology (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
Hitta via bibliotek
Till lärosätets databas