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SUMMARY:Physics Without Borders - Greg Benesh (Baylor University)
DTSTART:20150722T100000Z
DTEND:20150722T110000Z
UID:TALK60143@talks.cam.ac.uk
CONTACT:Joseph Nelson
DESCRIPTION:Boundary conditions imposed on a local system joined to a larg
 er substrate system often introduce unphysical reflections that affect the
  calculation of physical properties.  In quantum mechanical systems\, they
  affect the calculation of electronic wave functions\, eigenstate energies
 \, densities of states\, and charge densities.  These problems persist in 
 atomic cluster and surface slab calculations alike.  However\, electron st
 ates in physical systems do not exhibit such reflective properties: instea
 d\, these wave functions propagate smoothly across the location where the 
 calculation imposes an artificial boundary.  But there is hope!  Haydock a
 nd Nex have derived a minimally-reflecting boundary condition that has pro
 ved useful in discrete systems for constructing densities of states and ot
 her distributions from moments or continued fractions.  Solutions satisfyi
 ng this MBTS condition minimize reflections by maximally breaking time-rev
 ersal symmetry.  The approach has now been extended to studies employing c
 ontinuous spatial wave functions.  Results for model systems and surfaces 
 will be presented.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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