BROWSE

Related Researcher

Author's Photo

Kim, Kwang S.
Center for Superfunctional Materials (CSM)
Research Interests
  • Theoretical/experimental nanosciences, molecular electronics spectroscopy, energy materials

ITEM VIEW & DOWNLOAD

Sparse Gaussian process potentials: Application to lithium diffusivity in superionic conducting solid electrolytes

Cited 0 times inthomson ciCited 0 times inthomson ci
Title
Sparse Gaussian process potentials: Application to lithium diffusivity in superionic conducting solid electrolytes
Author
Hajibabaei, AmirMyung, Chang WooKim, Kwang S.
Issue Date
2021-06
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.103, no.21, pp.214102
Abstract
For machine learning of interatomic potentials a scalable sparse Gaussian process regression formalism is introduced with a data-efficient on-the-fly adaptive sampling algorithm. With this approach, the computational cost is effectively reduced to those of the Bayesian linear regression methods while maintaining the appealing characteristics of the exact Gaussian process regression. As a showcase, experimental melting and glass-crystallization temperatures are reproduced for Li7P3S11, Li diffusivity is simulated, and an unchartered phase is revealed with much lower Li diffusivity which should be circumvented.
URI
https://scholarworks.unist.ac.kr/handle/201301/53869
URL
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.103.214102
DOI
10.1103/PhysRevB.103.214102
ISSN
2469-9950
Appears in Collections:
CHM_Journal Papers
Files in This Item:
There are no files associated with this item.

find_unist can give you direct access to the published full text of this article. (UNISTARs only)

Show full item record

qrcode

  • mendeley

    citeulike

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

MENU