面向基于原子中心局域基函数的高性能周期性耦合簇理论计算接口
材料科学
2022-04-14 v1
摘要
耦合簇(CC)理论常被视为量子化学的黄金标准。然而对于固体,可用的软件十分匮乏。我们提出CC-aims,它可以将基于局域原子轨道的从头算代码与A. Grüneis课题组的固体耦合簇(CC4S)代码对接。CC4S具备不断扩充的波函数方法集,包括微扰理论和CC理论。CC-aims接口是为FHI-aims代码(https://fhi-aims.org)开发的,但其实现方式使得其他代码可将其作为相应接口的出发点。由于CC4S可处理分子与周期性体系,CC-aims接口在理论化学与材料科学中都是有价值的工具,适用于DFT过于不准确或不可靠的情形。
引用
@article{arxiv.2204.06361,
title = {Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions},
author = {Evgeny Moerman and Felix Hummel and Andreas Grüneis and Andreas Irmler and Matthias Scheffler},
journal= {arXiv preprint arXiv:2204.06361},
year = {2022}
}
备注
Currently reviewed for publication in the JOSS journal (review process: https://github.com/openjournals/joss-reviews/issues/4040 ). The conciseness of the paper is due to the required word count of less than 1000 words by the journal (see https://joss.readthedocs.io/en/latest/submitting.html#what-should-my-paper-contain ). This manuscript is complete and introduces a new piece of software