Augustin Bussy^1*, Ole Schütt², Jürg Hutter^1*

1 Department of Chemistry, University of Zurich, CH-8057 Zürich, Switzerland

2 CP2K Foundation, CH-8006 Zurich Switzerland

* Corresponding authors emails: augustin.bussy@chem.uzh.ch, hutter@chem.uzh.ch

DOI10.24435/materialscloud:kc-ex [version v1]

Publication date: Mar 24, 2023

How to cite this record

Augustin Bussy, Ole Schütt, Jürg Hutter, Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation., Materials Cloud Archive 2023.50 (2023), https://doi.org/10.24435/materialscloud:kc-ex

Description

The development of novel double-hybrid density functionals offers new levels of accuracy, and is leading to fresh insights into the fundamental properties of matter. Hartree–Fock exact exchange and correlated wave function methods such as MP2 and direct RPA are usually required to build such functionals. Their high computational cost is a concern, and their application to large and periodic systems is therefore limited. In this work, low-scaling methods for HFX, SOS-MP2 and direct RPA energy gradients are developed and implemented in the CP2K software package. The use of the resolution-of-the-identity approximation with a short range metric and atom-centered basis functions lead to sparsity, allowing for sparse tensor contractions to take place. These operations are efficiently performed with the newly developed DBT and DBM libraries, which scale to hundreds of GPU nodes. The resulting methods, RI-HFX, SOS-MP2 and dRPA, were benchmarked on large supercomputers. They exhibit favorable sub-cubic scaling with system size, good strong scaling performance, and GPU acceleration up to a factor of 3. These developments will allow for double-hybrid level calculations of large and periodic condensed phase systems to take place on a more regular basis. This record contains all CP2K input and output files used for the paper.

Materials Cloud sections using this data

Files

File name	Size	Description
HF_postHF_gradients.zip MD5md5:f9bc19b1d9bf1fccb66b3024236fec4a	24.5 MiB	This zip archive contains all CP2K input and output files related to the paper. This is enough to reproduce all figures and tables.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

Nuclear gradients Hartree-Fock Correlated wave function RPA SOS-MP2 Sparse tensors Low-scaling HPC GPU