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