A Multilevel Method for Many-Electron Schrödinger Equations Based on the Atomic Cluster Expansion

04/09/2023

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by   Dexuan Zhou, et al.

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The atomic cluster expansion (ACE) (Drautz, 2019) yields a highly efficient and intepretable parameterisation of symmetric polynomials that has achieved great success in modelling properties of many-particle systems. In the present work we extend the practical applicability of the ACE framework to the computation of many-electron wave functions. To that end, we develop a customized variational Monte-Carlo algorithm that exploits the sparsity and hierarchical properties of ACE wave functions. We demonstrate the feasibility on a range of proof-of-concept applications to one-dimensional systems.