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Bibliographic record number: 457952

Journal

Authors: Lazić, Predrag; Brako, Radovan
Title: The Density Functional Theory calculations: The role of the non-local correlation
( The Density Functional Theory calculations: The role of the non-local correlation )
Source: 13th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, Book of AbstractsTrst, Italija :
Meeting: 13th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods
Location and date: Trst, Italija, 11. - 13. 01. 2007.
Keywords: Density Functional Theory; non-local correlation; chemisorption
( Density Functional Theory; non-local correlation; chemisorption )
Abstract:
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)
Type of meeting: Poster
Type of presentation in a journal: Abstract
Type of peer-review: No peer-review
Project / theme: 098-0352828-2863
Original language: eng
Category: Znanstveni
Research fields:
Physics
Contrib. to CROSBI by: sokcevic@irb.hr (sokcevic@irb.hr), 31. Ožu. 2010. u 17:36 sati



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