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SUMMARY:IMX Seminar Series - Atomic cluster expansion for bridging from el
 ectrons to materials properties
DTSTART:20211108T131500
DTEND:20211108T141500
DTSTAMP:20260510T040528Z
UID:a103cc9e1c2714a66cca7860a1018419124c350d1ef3539f8053b922
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Ralf Drautz\, ICAMS\, Germany\nProperties of materials c
 an in principle be computed ab initio from the Schrödinger equation. In p
 ractice the ab initio prediction of materials properties requires a series
  of careful and often hard to control approximations. In my talk I will br
 iefly summarize the state of the art in the field and highlight key challe
 nges. I will then focus on the coarse graining from quantum to classical m
 odels for developing efficient surrogate models of the atomic interaction.
  To this end I will introduce the atomic cluster expansion for a general a
 nd mathematically complete description of interacting atoms. Atomic cluste
 r expansions can be fitted with little user interference\, so that paramet
 erizations for many different materials can be obtained quickly. I will sh
 ow applications to the prediction of thermodynamic\, mechanical and magnet
 ic properties of materials.
LOCATION:https://epfl.zoom.us/j/63529996287
STATUS:CONFIRMED
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