标题： 电荷约束原子团簇展开 显示英文标题

标题： Charge-constrained Atomic Cluster Expansion

摘要： 原子簇展开（ACE）高效地参数化了纯元素和合金的复杂能量表面。 由于多体基的局部性质，ACE对于图ACE而言本质上是局部或半局部的。 在这里，我们采用描述符约束密度泛函理论来用电荷或其他自由度对ACE进行参数化，从而将密度泛函的变分性质转移到ACE上。 描述符可以是标量、矢量或张量形式。 从最简单的标量原子描述符出发，我们直接获得具有长程静电相互作用的电荷依赖型ACE。 我们观察到电荷的变分性质在训练中起到了很大帮助，避免了进行电荷约束DFT计算的需要。 显示英文摘要

摘要： The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ descriptor-constrained density functional theory for parameterizing ACE with charge or other degrees of freedom, thereby transfering the variational property of the density functional to ACE. The descriptors can be of scalar, vectorial or tensorial nature. From the simplest case of scalar atomic descriptors we directly obtain charge-dependent ACE with long-range electrostatic interactions between variable charges. We observe that the variational properties of the charges greatly help in training, avoiding the need for charge-constrained DFT calculations.