Regensburg 2022 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 12: Computational Materials Modelling: Physics of Ensembles 1
MM 12.7: Vortrag
Dienstag, 6. September 2022, 12:00–12:15, H44
An Open-source Interface to MP2 and Coupled-Cluster Methods for Solids for Localized Basis Set Codes — •Evgeny Moerman1, Felix Hummel2, Andreas Irmler2, Andreas Grün-eis2, and Matthias Scheffler1 — 1The NOMAD Laboratory at the FHI-MPG, Berlin — 2Inst. for Th. Phys., TU Wien, Vienna
Coupled cluster (CC) theory is often considered the gold standard of quantum-chemistry. For solids, however, the available software is scarce ([1] and references therein). We present CC-aims[2], 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[2] 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. In this talk we describe the CC-aims interface, the CC4S code, and demonstrate the application of CC and MP2 by investigating the relative stability of boron nitride phases. - This work received support from the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 951786 (The NOMAD CoE).
[1] Q. Sun et al., J. Chem. Phys. 153:024109 (2020)
[2] E. Moerman et al. to be published, J. Open Source Software
[3] The FHI-aims web page: https://fhi-aims.org