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SUMMARY:Including Quantum effects into Molecular Simulation. - Dr Jens Pou
 lsen\, University of Gothenburg
DTSTART:20160217T141500Z
DTEND:20160217T151500Z
UID:TALK64466@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Molecular dynamics (MD) simulations of complex systems can now
  be\nperformed routinely and often with great success. Unfortunately\,\nNe
 wton's law of motion will not adequately describe the dynamics\nof molecul
 es\, due to quantum effects\, which become important for\nlow temperature 
 and light nuclei. Within the last decade\, new methods have been\ndevelope
 d for including quantum effects into MD. Besides the\nsuccessful Ring Poly
 mer\nMolecular Dynamics scheme (RPMD)\, Wigner's distribution function in\
 nthe canonical\nensemble has often been a popular choice for generating qu
 antum\ninitial conditions for classical MD.\nThese schemes work by samplin
 g phase-space points quantum mechanically\nand afterwards propagate them f
 orward in time by classical MD. Such\napproaches have suffered from the so
 -called "ensemble conservation\nproblem"\, meaning that the propagated pha
 se-space points no longer\nrepresent the canonical ensemble. Hence\, these
  methods are dynamically\ninconsistent. In this talk\,\nI will present an 
 approach\, still based on the Wigner function\, which\nconserves the ensem
 ble. The method is used for obtaining the dynamic\nstructure factor of liq
 uid para-hydrogen and ortho-deuterium at low\ntemperatures. We compare the
  results with experiment.
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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