Machine-Learning Accelerated Calculations of Correlation Functions

ORAL

Abstract

We devise two neural network architectures based on the self-attention mechanism and internal neural representations to predict correlation functions in large systems. The neural networks are trained on small system sizes where conventional methods are efficient. We apply our method to pair-pair correlation functions and one-body correlation functions in both translationally-invariant and translationally-breaking Hartree-Fock calculations.

*J. Y.'s work at the University of Florida is supported by startup funds at the University of Florida. A. A.'s work is supported by the AI Scholars program (part of the University Scholars Program) at the University of Florida, as well as by the UF Center for Condensed Matter Sciences (CCMS) Undergraduate Fellowship.

Publication: Azam, Zhao, Yu, to appear

Presenters

  • Awwab A Azam

    • University of Florida

Authors

  • Awwab A Azam

    • University of Florida
  • Lexu Zhao

    • University of Florida
  • Jiabin Yu

    • University of Florida