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DTSTAMP:20210916T132449Z
LOCATION:Michel Mayor
DTSTART;TZID=Europe/Stockholm:20210706T123000
DTEND;TZID=Europe/Stockholm:20210706T130000
UID:submissions.pasc-conference.org_PASC21_sess126_msa308@linklings.com
SUMMARY:Dynamics of Solvated Electrons from Many-Body Electronic Structure
  Theory, DFT and Machine Learning
DESCRIPTION:Minisymposium\n\nDynamics of Solvated Electrons from Many-Body
  Electronic Structure Theory, DFT and Machine Learning\n\nRybkin\n\nSolvat
 ed electrons are smallest radicals in solutions and are important reducing
  agents in radiation and plasma chemistry. Yet they are non-typical s
 pecies as they lack classical chemical formula and their structure is elus
 ive for direct experimental observations due to short life times and small
  concentrations, which opens broad possibilities for theory. Recent theore
 tical advances in the CP2K package have allowed for simulating dynaics of 
 bulk solvated electrons at previously unachievable level of theory using m
 any-body wave functions (second-order Møller-Plesset perturbation t
 heory, MP2). Here we report simulations of solvated electrons in water and
  methanol as using MP2 as well as hybrid DFT methods. The simulations of t
 he aqueous solvated electron do not reveal any stable non-cavity structure
 s, actively discussed recently. Modelling of the solvated electron in meth
 anol uncovers and reveals the nature of the experimentaly observed deep an
 d shallow trap states. In addition, we introduce the ghost particle model 
 combining MP2 with modern machine-learning force fields, which allows
  achieving full quantum statistical and dynamical description of allo
 ws us to achieve accurate determination of the structure, diffusion mechan
 isms, and vibrational spectroscopy of the hydrated electron. As a conseque
 nce of nuclear quantum effects, a previously unknown diffusion mechanism i
 s identified. In a case study, MP2 and hybrid DFT have been appplied to si
 mulation a reaction of the solvated electron: carbone dioxide reduction in
  water.\n\nDomain: CS and Math, Chemistry and Materials, Physics, Engineer
 ing
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