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.

翻译：原子簇展开（ACE）（Drautz, 2019）提供了一种高效且可解释的对称多项式参数化方法，在建模多粒子系统性质方面取得了巨大成功。在本工作中，我们将ACE框架的实际应用范围扩展到多电子波函数的计算领域。为此，我们开发了一种定制化变分蒙特卡罗算法，该算法充分利用了ACE波函数的稀疏性和层次化特性。我们通过一系列一维系统的概念验证应用，展示了该方法的可行性。