论文标题
原子簇扩展和波函数表示
Atomic cluster expansion and wave function representations
论文作者
论文摘要
原子聚类膨胀（ACE）在许多粒子系统的对称性（不变或均衡）特性的参数化方面非常成功。在这里，我们将其推导概括为抗对称功能。我们展示了在该框架内自然出现了波浪函数的众多众所周知的线性表示，并探讨了通过采用ACE方法论如何进一步增强最近成功的非线性参数化。通过此分析，我们提出了有希望的波函数表示的广泛设计空间。
The atomic cluster expansion (ACE) has been highly successful for the parameterisation of symmetric (invariant or equivariant) properties of many-particle systems. Here, we generalize its derivation to anti-symmetric functions. We show how numerous well-known linear representations of wave functions naturally arise within this framework and we explore how recent successful nonlinear parameterisations can be further enhanced by employing ACE methodology. From this analysis we propose a wide design space of promising wave function representations.
