Mathematics (Mar 2023)

A Real Neural Network State for Quantum Chemistry

  • Yangjun Wu,
  • Xiansong Xu,
  • Dario Poletti,
  • Yi Fan,
  • Chu Guo,
  • Honghui Shang

DOI
https://doi.org/10.3390/math11061417
Journal volume & issue
Vol. 11, no. 6
p. 1417

Abstract

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The restricted Boltzmann machine (RBM) has recently been demonstrated as a useful tool to solve the quantum many-body problems. In this work we propose tanh-FCN, which is a single-layer fully connected neural network adapted from RBM, to study ab initio quantum chemistry problems. Our contribution is two-fold: (1) our neural network only uses real numbers to represent the real electronic wave function, while we obtain comparable precision to RBM for various prototypical molecules; (2) we show that the knowledge of the Hartree-Fock reference state can be used to systematically accelerate the convergence of the variational Monte Carlo algorithm as well as to increase the precision of the final energy.

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