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SUMMARY:Towards realistic calculations of molecular adsorption and desorpt
 ion on surfaces - Prof. Dario Alfè\, University College London
DTSTART:20101118T141500Z
DTEND:20101118T151500Z
UID:TALK22261@talks.cam.ac.uk
CONTACT:Dr G Moller
DESCRIPTION:Thermal desorption spectroscopy (TDS) experiments provide a na
 tural point of contact between experimental\nand computational surface phy
 sics. Two main issues are involved in the correct calculation of TDS spect
 ra:\ni) full statistical mechanics treatment of desorption and ii) accurat
 e quantum mechanical description of the electronic and ionic\ndegrees of f
 reedom. In this talk I will discuss both issues. First I will present a fo
 rmulation that allows the calculation of\nthe absolute rate of desorption 
 with no statistical mechanics approximation. The method is applied to the 
 desorption of\nwater on the MgO(001) surface in the low coverage limit\, u
 sing density functional theory as the underlining quantum mechanics method
 . Then I will discuss how to include nuclear quantum effects and how to re
 fine the calculations using\nmore accurate quantum Monte Carlo techniques\
 , using thermodynamic integration to compute chemical potentials.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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