论文标题
部分可观测时空混沌系统的无模型预测
Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions
论文作者
论文摘要
耦合簇（CC）理论通常被认为是量子化学的黄金标准。但是，对于固体，可用的软件很少。我们提出了CC-AIMS，可以通过A.Grüneis组与局部原子轨道和固体（CC4S）代码的CC接口。 CC4S具有不断增长的基于波函数的方法，包括扰动和CC理论。 CC-AIMS接口是为FHI-AIMS代码（https://fhi-aims.org）开发的，但已实现，以使其他代码可以将其用作相应接口的起点。由于CC4S提供了分子和周期系统的处理，因此CC-AIMS界面是一种有价值的工具，在理论化学和材料科学中，DFT过于不准确或不可靠。
Coupled cluster (CC) theory is often considered the gold standard of quantum-chemistry. For solids, however, the available software is scarce. We present CC-aims, which can interface ab initio codes with localized atomic orbitals and the CC for solids (CC4S) code by the group of A. Grüneis. CC4S features a continuously growing selection of wave function-based methods including perturbation and CC theory. The CC-aims interface was developed for the FHI-aims code (https://fhi-aims.org) but is implemented such that other codes may use it as a starting point for corresponding interfaces. As CC4S offers treatment of both molecular and periodic systems, the CC-aims interface is a valuable tool, where DFT is either too inaccurate or too unreliable, in theoretical chemistry and materials science alike.
