Density Functional Theory and Generalized Wannier Functions

1993 ◽  
pp. 13-16
Author(s):  
Walter Kohn
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Wannier Functions

Hydrogen Stabilization of {111} Nanodiamond

2002 ◽  
Vol 740 ◽  
Author(s):  
A.S. Barnard ◽  
N.A. Marks ◽  
S.P. Russo ◽  
I.K. Snook
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Size Range ◽  
Nanocrystalline Diamond ◽  
Surface Layers ◽  
Functional Theory ◽  
Wannier Functions ◽  
Carbon Onion ◽  
Interlayer Bonding

ABSTRACTPresented here are results of ab initio Density Functional Theory (DFT) structural relaxations performed on dehydrogenated and monohydrogenated nanocrystalline diamond structures of octahedral {111} and cuboctahedral morphologies, up to approximately 2nm in diameter. Our results in this size range show a transition of dehydrogenated nanodiamond clusters into carbon onion-like structures, with preferential exfoliation of the C(111) surfaces, in agreement with experimental observations. However, we have found that this transition may be prevented by hydrogenation of the surfaces. Bonding between atoms in the surface layers of the relaxed structures, and interlayer bonding has been investigated using Wannier functions.

scholarly journals Van der Waals interactions at surfaces by density functional theory using Wannier functions

2009 ◽  
Vol 130 (7) ◽  
pp. 074702 ◽  
Author(s):  
Pier Luigi Silvestrelli ◽  
Karima Benyahia ◽  
Sonja Grubisiĉ ◽  
Francesco Ancilotto ◽  
Flavio Toigo
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Wannier Functions

scholarly journals Inclusion of Van der Waals Interactions in DFT using Wannier Functions without empirical parameters

2020 ◽  
Vol 230 ◽  
pp. 00010
Author(s):  
Pier Luigi Silvestrelli ◽  
Alberto Ambrosetti
Keyword(s):  
Density Functional Theory ◽  
Significant Role ◽  
Short Range ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Wannier Functions ◽  
Systematic Improvement ◽  
Exchange Repulsion

We describe a method for including van der Waals (vdW) interactions in Density Functional Theory (DFT) using the Maximally-Localized Wannier functions (MLWFs), which is free from empirical parameters. With respect to the previous DFT/vdW-WF2 version, in the present DFT/vdW-WF2-x approach, the empirical, short-range, damping function is replaced by an estimate of the Pauli exchange repulsion, also obtained by the MLWFs properties. Applications to systems contained in the popular S22 molecular database and to the case of adsorption of Ar on graphite, and Xe and water on graphene, indicate that the new method, besides being more physically founded, also leads to a systematic improvement in the description of systems where vdW interactions play a significant role.

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