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The Density Functional Theory calculations: The role of the non-local correlation (CROSBI ID 560916)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa

Lazić, Predrag ; Brako, Radovan The Density Functional Theory calculations: The role of the non-local correlation // 13th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, Book of Abstracts. Trst, 2007

Podaci o odgovornosti

Lazić, Predrag ; Brako, Radovan

engleski

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

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)

Density Functional Theory; non-local correlation; chemisorption

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Podaci o prilogu

2007.

objavljeno

Podaci o matičnoj publikaciji

13th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, Book of Abstracts

Trst:

Podaci o skupu

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

poster

11.01.2007-13.01.2007

Trst, Italija

Povezanost rada

Fizika