Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions
Abstract
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. Gr\"uneis. 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.
Cite
@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}
}
Comments
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