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SUMMARY:Extended Tight-Binding Methods – Development\, Application\, and
  Future Directions - Christoph Bannwarth\, RWTH Aachen University
DTSTART:20220228T140000Z
DTEND:20220228T143000Z
UID:TALK167291@talks.cam.ac.uk
CONTACT:Dr Christoph Schran
DESCRIPTION:Semiempirical electronic structure theory methods are the phys
 ically motivated approach to bridge the gap between ab initio quantum mech
 anical and classical methods. However\, their applicability has often been
  hampered by relatively low accuracy and the small number of parametrized 
 elements. The extended tight-binding (xTB) methods that were developed dur
 ing the past six years contributed to overcoming this obstacle. Via a purp
 ose-specific element-wise parametrization strategy\, parameters for most e
 lements of the periodic table could be obtained\,while providing methods w
 ith sufficient accuracy for exploratory calculations. In this talk\, the d
 evelopment of the xTB methods will be reviewed and exemplary applications 
 will be highlighted. Future directions in the development and application 
 of semiempirical methods will also be discussed. 
LOCATION:Zoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYS
 HptUXlRSkppQT09
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