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DFT vs Van de Waalsby thuong
Tags: waals 
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#1
Nov1108, 05:07 PM

P: 9

Hi everybody,
Can you tell me, in general, why Density Functional Theory does not describe the Van de Waals interaction? Many thanks, 


#2
Nov1808, 11:52 AM

P: 2,292

Perhaps this can help. An excerpt from http://arxiv.org/abs/0809.1491
"The method recently developed to include Van der Waals interactions in the Density Functional Theory by using the MaximallyLocalized Wannier functions, is improved and extended to the case of atoms and fragments weakly bonded (physisorbed) to metal and semimetal surfaces, thus opening the way to realistic simulations of surfacephysics processes, where Van der Waals interactions play a key role..." 


#3
Nov1808, 12:40 PM

P: 416

My understanding is that the Van der Waals force is something that is a nonlocal correlation effect. The exchangecorrelation potentials used in DFT are local, so they can't capture this effect. Well, GGA is semilocal but it is not good enough to model a real nonlocal correlations.



#4
Nov1808, 02:44 PM

P: 9

DFT vs Van de Waals
Thank you very much!



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