#  Alexandre Tkatchenko Fritz Haber Institute of the Max Planck Society 

 



####  calendar\_today Date and Time 

 **September 16, 2013** 

 02:00PM - 03:00PM EDT 

####  pin\_drop Location 

 **Pfizer Auditorium**  



 

 



 

**Collective van der Waals Interactions and their Relevance in Biology, Chemistry, and Physics**

**2-3:00pm in Pfizer Auditorium**

 Van der Waals (vdW) interactions are ubiquitous in nature,  
 playing a major role in defining the structure, stability,  
 and function for a wide variety of molecules and materials.  
 Thus, reliable description of vdW interactions is essential  
 for improving our understanding of a multitude of systems  
 in biology, chemistry, and condensed matter physics.  
   
 It is widely recognized that vdW interactions arise from  
 collective electronic fluctuations and their accurate description  
 requires the usage of quantum electrodynamics. Despite this well-known fact,  
 most of the widely employed atomistic models for vdW interactions are still  
 based on a simple pairwise interacting "atoms-in-molecules" picture, ignoring  
 the rather strong collective effects.  
   
 To address this problem, we have recently developed an efficient method,  
 based on coupled atomic response functions, to accurately compute the  
 long-range non-additive many-body vdW energy in molecules and materials \[1\].  
 We demonstrate that collective many-body effects play a significant role  
 even for rather small molecules, becoming crucial for an accurate treatment  
 of larger, more complex, systems. Our method achieves accuracy close to that  
 of the "gold standard" of quantum chemistry, namely CCSD(T). However, the  
 computational cost of our method is negligible compared to the underlying  
 DFT calculation, enabling calculations for thousands of atoms.  
   
 Applications to be discussed include (hard and soft) bulk materials \[2,3\],  
 organic/organic and organic/inorganic interfaces \[4\], the structure  
 and dynamics of peptides and DNA \[5,6\], and vdW scaling laws in  
 nanostructured materials \[7\]. In all cases it is found that vdW interactions  
 play a noticeable, if not crucial role, not just for quantitative values but  
 also for the qualitative behavior.

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\[1\] A. Tkatchenko, R. A. DiStasio Jr., R. Car, and M. Scheffler, Phys. Rev. Lett. 108, 236402 (2012).  
 \[2\] G. Zhang, A. Tkatchenko, J. Paier, H. Appel, and M. Scheffler, Phys. Rev. Lett. 107, 245501 (2011).  
 \[3\] A. M. Reilly and A. Tkatchenko, J. Phys. Chem. Lett. 4, 1028 (2013).  
 \[4\] V. G. Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko, Phys. Rev. Lett. 108, 146103 (2012).  
 \[5\] A. Tkatchenko, M. Rossi, V. Blum, J. Ireta, and M. Scheffler, Phys. Rev. Lett. 106, 118102 (2011).  
 \[6\] R. A. DiStasio Jr., O. A. von Lilienfeld, and A. Tkatchenko, PNAS 109, 14791 (2012).  
 \[7\] V. V. Gobre and A. Tkatchenko, Nature Communications 4:2341 (2013).



 

 



 

 

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