Title: Towards accurate modeling of van der Waals interactions in
complex materials

Speaker: Dr. Alexandre Tkatchenko, Fritz-Haber Institute, Berlin, Germany

Date/Time: Monday, November 8, 2010, 3:00 pm Mountain Time        

Location: CSRI Building/Room 90 (Sandia NM)

Brief Abstract: Van der Waals (vdW) forces are crucial for the structure, stability, and function of a wide variety of molecules and materials. We have recently developed a vdW-correction approach [1,2,3] that yields accuracy close to the quantum-chemical "gold standard" CCSD(T) method for inter- and intra-molecular interactions, but at a significantly reduced cost of DFT or MP2 calculations. I will discuss the theoretical underpinnings of vdW interactions in general and our method in particular, as well as its advantages/limitations compared to other available approaches. The performance of our approach will be compared to both the non-local vdW-DF functional of Langreth and Lundqvist [4] and the exact-exchange plus correlation energy in the random-phase approximation (EX+cRPA). Finally, ongoing work to extend the method to describe vdW interactions in solids and adsorption problems will be discussed.
[1] A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
[2] A. Tkatchenko, R. A. DiStasio Jr., M. Head-Gordon and M. Scheffler, J. Chem. Phys. 131, 094106 (2009).
[3] N. Marom, A. Tkatchenko, M. Scheffler, and L. Kronik, J. Chem. Theory Comp. 6, 81 (2010).
[4] M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)

CSRI POC: Ann Mattsson, 505-844-9218 and Anatole von Lilienfeld, 505-284-8829