1. Biswajit Santra Fritz Haber Institute of the Max Planck Society MONET

2. Introduction Country : India Education: –B.Sc. Physics, July 2003, University of Calcutta, India –M.Sc. Physics, July 2005. University of Pune, India MONET

3. Project Outline To understand the heterogeneous nucleation of water clusters by means of theoretical electronic structure calculations. First Step: To benchmark and evaluate the accuracy of different DFT functionals compared to 2 nd order Moller-Plesset (MP2) perturbation. Present work : – Accuracy measurement of DFT functionals for gas phase small water clusters using gaussian basis sets. –DFT functionals used: GGA(PBE,BLYP,BP86),Meta-GGA(TPSS),Hybrid Functionals(PBE0,B3LYP,X3LYP) –Software packages: Gaussian, NWChem, Castep. To understand which functional describes hydrogen bonds the best & then implement and use this functional in plane wave pseudopotential calculations for nucleation on surfaces MONET

4. Acknowledgement http://www.sljus.lu.se/monet/index.html http://www.fhi- berlin.mpg.de/th/cms/index.php?option=com_wrapper&Itemid=57http://www.fhi- berlin.mpg.de/th/cms/index.php?option=com_wrapper&Itemid=57 THANKS !!! MONET