Naslov
The Density Functional Theory calculations: The role of the non-local correlation

Autori
Lazić, Predrag ; Brako, Radovan

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
13th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, Book of Abstracts / - Trst, 2007

Skup
13th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods

Mjesto i datum
Trst, Italija, 11.01.2007. - 13.01.2007

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
Density Functional Theory; non-local correlation; chemisorption

Sažetak
An important aspect of the development of the Density Functional Theory (DFf) is the improvement of functional s beyond the currently most widely used Generalized Gradient Approximations(GGA) [1]. Tractable schemes have been proposed for inc1uding the non-local correlation into the functiorial [2, 3]. This is a major improvement in the case of weakly interacting neutral atoms or molecules, since it inc1udes the van der Waals attraction. Recently we have applied the 'asymptotic' approach which divides the system into weakly coupled fragments of atoms or clusters [2] to the chemisorption of Xe monolayers on Cu(lll) and Pt(I11) surfaces [4]. Here we also consider the 'seamless' approach which uses a new nonlocal correlation functional [3], and apply it to several cases, from noble gas atoms to bulk matter. It looks promising even for strong1y interacting systems, but needs further improvement both in numerical evaluation procedure and in the treatment of the exchange [5]. [1] J.P. Perdew et al., J. Chem. Phys. 123, 062201 (2005) [2] E. Hult et al., Phys. Rev. B 59, 4708 (1999) ; Phys. Rev. B 64, 195414 (2001). [3] M. Dion et al., Phys. Rev. Letters 92, 246401 (2004). [3] M. Dion et al., Phys. Rev. Letters 92, 246401 (2004). [4] P. Lazić, Ž.Crljen, R. Brako, B. Gumhalter, Phys. Rev. B 72, 245407 (2005). [2] E. Hult et al., Phys. Rev. B 59, 4708 (1999) ; Phys. Rev. B 64, 195414 (2001). [3] M. Dion et al., Phys. Rev. Letters 92, 246401 (2004). [4] P. Lazić, Ž.Crljen, R. Brako, B. Gumhalter, Phys. Rev. B 72, 245407 (2005). [5] S.D. Chakarova-Kack et al., Phys. Rev. Letters 96, 146107 (2006) ; AL Puzder et al., J. Chem. Phys. 124, 164105 (2006) ; T. Thonhauser et al., J. Chem. Phys. 124, 164106 (2006)

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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