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

2023/04/09 by Zhou, Dexuan, Chen, Huajie, Ho, Cheuk Hin +1 · 1 citation
#Computational Physics (physics.comp-ph) #FOS: Mathematics #FOS: Physical sciences #Numerical Analysis (math.NA)

paper · doi:10.48550/arxiv.2304.04260

Abstract

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.

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