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DTSTAMP:20230831T095746Z
LOCATION:Davos
DTSTART;TZID=Europe/Stockholm:20230627T100200
DTEND;TZID=Europe/Stockholm:20230627T100300
UID:submissions.pasc-conference.org_PASC23_sess110_pos160@linklings.com
SUMMARY:P32 - High-Throughput Computational Screening of Fast Li-Ion Condu
 ctors
DESCRIPTION:Poster\n\nTushar Thakur, Loris Ercole, and Nicola Marzari (EPF
 L)\n\nWe present a high-throughput computational screening to find fast Li
 -ion conductors to identify promising candidate materials for application 
 in solid-state electrolytes. Starting with ~30,000 experimental structures
  sourced from COD, ICSD and MPDS repositories, we performed highly automat
 ed calculations using AiiDA at the level of Density Functional Theory (DFT
 ) to identify electronic insulators and to estimate lithium ion diffusivit
 y using the pinball model which describes the potential energy landscape o
 f diffusing lithium at near DFT level accuracy while being orders of magni
 tude faster. We present the workflow where the accuracy of the pinball mod
 el is improved self-consistently and which is necessary in automatically r
 unning the thousands of required calculations and analysing their results.
  About a hundred promising super ionic conductors are further studied with
  first principles Molecular Dynamics simulations.\n\nSession Chair: Jibona
 nanda Sanyal (National Renewable Energy Laboratory)
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