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arXiv · 2304.04260

A Multilevel Method for Many-Electron Schr\"{o}dinger Equations Based on the Atomic Cluster Expansion

Dexuan Zhou·Huajie Chen·Cheuk Hin Ho·Christoph Ortner
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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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Dexuan Zhou, Huajie Chen, Cheuk Hin Ho, Christoph Ortner. 2023-04-09. A Multilevel Method for Many-Electron Schr\"{o}dinger Equations Based on the Atomic Cluster Expansion. https://arxiv.org/abs/2304.04260

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