Corpus ID: 237941186

Autoregressive neural-network wavefunctions for ab initio quantum chemistry

  title={Autoregressive neural-network wavefunctions for ab initio quantum chemistry},
  author={Thomas D. Barrett and Aleksei O. Malyshev and A. I. Lvovsky},
Performing electronic structure calculations is a canonical many-body problem that has recently emerged as a challenging new paradigm for neural network quantum states (NNQS). Here, we parameterise the electronic wavefunction with a novel autoregressive neural network (ARN) that permits highly efficient and scalable sampling, whilst also embedding physical priors that reflect the structure of molecular systems without sacrificing expressibility. This allows us to perform electronic structure… Expand

Figures and Tables from this paper


Quantum Monte Carlo methods in physics and chemistry
Preface. 1. Basics, Quantum Monte Carlo and Statistical Mechanics M.P. Nightingale. 2. Stochastic Diagonalization H. de Raedt, et al. 3. World-Line Quantum Monte Carlo R.T. Scalettar. 4. VariationalExpand
Quantum mechanical electronic structure calculations with chemical accuracy
Overview of Quantum Monte Carlo. Node Structure. Solutions to the Node Problem. Exact Cancellation Schemes: General. Exact Cancellation: a Simple Example. Exact Cancellation: Stability. ExactExpand
Advances in Quantum Chemistry
  • Susanne Hertz
  • Physics
  • Quantum Systems in Physics, Chemistry and Biology - Theory, Interpretation, and Results
  • 2019
Monte Carlo Sampling Methods Using Markov Chains and Their Applications
SUMMARY A generalization of the sampling method introduced by Metropolis et al. (1953) is presented along with an exposition of the relevant theory, techniques of application and methods andExpand
Handbook of Markov Chain Monte Carlo
A Markov chain Monte Carlo based analysis of a multilevel model for functional MRI data and its applications in environmental epidemiology, educational research, and fisheries science are studied. Expand
Reinforcement Learning: An Introduction
This book provides a clear and simple account of the key ideas and algorithms of reinforcement learning, which ranges from the history of the field's intellectual foundations to the most recent developments and applications. Expand
Aaron Beck’s cognitive therapy model has been used repeatedly to treat depression and anxiety. The case presented here is a 34-year-old female law student with an adjustment disorder with mixedExpand
This article describes the process and findings of a community study that was part of a task force to improve educational experiences for new English learners, particularly the large number ofExpand
  • Mod. Phys. 92, 015003
  • 2020
Nature Commun
  • 11, 1
  • 2020