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Double-hybrid DFT functionals for the condensed phase: Gaussian and plane waves implementation and evaluation

Frederick Stein1*, Jürg Hutter1*, Vladimir V. Rybkin1*

1 Department of Chemistry, Universität Zürich (UZH), CH-8057 Zürich, Switzerland

* Corresponding authors emails: Frederick.Stein@chem.uzh.ch, hutter@chem.uzh.ch, vladimir.rybkin@chem.uzh.ch
DOI10.24435/materialscloud:ec-57 [version v1]

Publication date: Jan 19, 2021

How to cite this record

Frederick Stein, Jürg Hutter, Vladimir V. Rybkin, Double-hybrid DFT functionals for the condensed phase: Gaussian and plane waves implementation and evaluation, Materials Cloud Archive 2021.8 (2021), doi: 10.24435/materialscloud:ec-57.

Description

Intermolecular interactions play an important role for the understanding of catalysis, biochemistry and pharmacy. Double-hybrid density functionals (DHDFs) combine the proper treatment of short-range interactions of common density functionals with the correct description of long-range interactions of wave-function correlation methods. Up to now, there are only a few benchmark studies available examining the performance of DHDFs in condensed phase. We studied the performance of a small but diverse selection of DHDFs implemented within Gaussian and plane waves formalism on cohesive energies of four representative dispersion interaction dominated crystal structures. We found that the PWRB95 and ωB97X-2 functionals provide an excellent description of long-ranged interactions in solids. In addition, we identified numerical issues due to the extreme grid dependence of the underlying density functional for PWRB95. The basis set superposition error (BSSE) and convergence with respect to the super cell size are discussed for two different large basis sets. This record contains raw data (input files, output files, restart files) and changes to the LibXC 4.3.4 source code.

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Files

File name Size Description
raw_data_new.tar.gz
MD5md5:84708d02db8c0e32e5991809efde6195
1.6 GiB Input files, output files and restart files of the raw data
libxc_changes.tar
MD5md5:5da638d6e1008b19ae0ca54446d660fc
46.4 KiB Changes in the libxc 4.3.4 files

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

Journal reference (Paper where the data is discussed)

Keywords

Density Functional Theory Double-Hybrid Density Functional Theory Benchmark CSCS

Version history:

2021.8 (version v1) [This version] Jan 19, 2021 DOI10.24435/materialscloud:ec-57