A Multilevel Method for Many-Electron Schr\"{o}dinger Equations Based on the Atomic Cluster Expansion
Computational Physics
2023-05-05 v2 Numerical Analysis
Numerical Analysis
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.
Cite
@article{arxiv.2304.04260,
title = {A Multilevel Method for Many-Electron Schr\"{o}dinger Equations Based on the Atomic Cluster Expansion},
author = {Dexuan Zhou and Huajie Chen and Cheuk Hin Ho and Christoph Ortner},
journal= {arXiv preprint arXiv:2304.04260},
year = {2023}
}