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SUMMARY:The many phases of Filinov filtration: mixed-limit semiclassical d
 ynamics - Dr Nandini Ananth\, Cornell University
DTSTART:20221026T133000Z
DTEND:20221026T143000Z
UID:TALK176519@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Semiclassical (SC) methods for real-time quantum dynamics are 
 rigorous\, accurate and provide a frame- work in which nuclear motions\, e
 lectronic state transitions\, and even quantized electromagnetic field var
 i- ables can be treated on an even-footing. However\, the cost of these mo
 re accurate ‘quantum-limit’ SC methods forbids their use in high-dimen
 sional system studies\, while the less accurate ‘classical-limit’ meth
 - ods place constraints on the extent to which quantum effects can be capt
 ured. Fortunately\, in practice\, neither extreme is necessary: frequently
  a high-level quantum mechanical description is only required for a handfu
 l of modes\, while the majority of ‘environment’ modes are well served
  with a lower level of theory.\nWe have developed a novel mixed quantum-cl
 assical (MQC)-SC framework that employs the modified Filinov filtration sc
 heme to selectively quantize a subset of system degrees of freedom without
  introducing adhoc interactions terms commonly used in fragment-based mult
 iphysics methods. Using a range of model systems\, we have demonstrated th
 at these MQC-SC methods can capture quantum effects at a significantly red
 uced cost for linear operator correlation functions. Further\, we have dev
 eloped a modified MQC approach that is equally successful for non-linear o
 perator correlation functions and can be used to quantify zero-point energ
 y conservation. This talk will introduce our MQC-SC approach\, highlight i
 ts favorable and unfavorable properties and conclude with a discussion of 
 the path forward.
LOCATION:Wolfson Lecture Theatre\, Dept of Chemistry and Zoom
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