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SUMMARY:Regularised body-ordered Permutation-Invariant Polynomials (aPIP) 
 for Materials  - Cas van der Oord
DTSTART:20200302T170000Z
DTEND:20200302T173000Z
UID:TALK140494@talks.cam.ac.uk
CONTACT:Bingqing Cheng
DESCRIPTION:We demonstrate the use of invariant polynomials in achieving n
 ear DFT accuracy for Si and W databases. These “aPIP” models are fitte
 d to the explicit body-ordered decomposition of the PES and respect its tr
 anslational\, rotational and permutational symmetries. The low dimensional
 ity of these models combined with careful regularisation techniques is sho
 wn to have better transferability compared to high dimensional fits.\n\nA 
 detailed discussion and demonstration of these different types of regulari
 sation techniques (Tikhonov\, Ridge and Laplacian) will be covered in a si
 mple 1D case before presenting the aPIP (atomic Permutation-Invariant Poly
 nomial) models.\n
LOCATION:Mott Seminar (531) room\, top floor of the Mott Building\, in the
  Cavendish Laboratory\, West Cambridge.
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