Showing cond-mat.mtrl-sciShow all
3 papers · 1 filter
cond-mat.mtrl-sci2006
Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite
Svetla D. Chakarova Kack, Elsebeth Schroder, Bengt I. Lundqvist +1
It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in elect…
cond-mat.mtrl-sci2004
Van der Waals Density Functional for General Geometries
M. Dion, H. Rydberg, E. Schroder +2
A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometr…
cond-mat.mtrl-sci2003
Van der Waals Density Functional for Layered Structures
H. Rydberg, M. Dion, N. Jacobson +5
To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functi…