The   concepts   behind   our   computational   approaches   were highlighted  to  a  group  of  approximately  sixty  participating  students and  early-career  post-doctoral  researchers  based  at  North  Carolina Universities  at  a  dedicated  training  workshop  on  September  28-29, 2018.  The  audience  included  both    students  with  computational backgrounds  as  well  as  their  experimental  peers,  aiming  to  dip  their toes into the  principal concepts of theory and modeling.

The  workshop  covered  the  principles  of  atomistic  simulations based   on   quantum-mechanical   electronic   structure   theory   and classical  molecular  dynamics  in  seven  50-minute  morning  lectures, delivered by leading experts from North Carolinian Universities (Duke University,  UNC-CH,  NCSU,  Wake  Forest  University). A  key  feature were   tutored   afternoon   “Hands-On”   training   sessions   for   thirty participants,  covering  current  density-functional  theory  for  materials simulations.