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Double-Hybrid Density functionals for the condensed phase: gradients, stress tensor, and Auxiliary-Density Matrix Method acceleration

Frederick Stein1*, Jürg Hutter1*

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

* Corresponding authors emails: Frederick.Stein@chem.uzh.ch, hutter@chem.uzh.ch
DOI10.24435/materialscloud:3v-pw [version v1]

Publication date: Dec 09, 2021

How to cite this record

Frederick Stein, Jürg Hutter, Double-Hybrid Density functionals for the condensed phase: gradients, stress tensor, and Auxiliary-Density Matrix Method acceleration, Materials Cloud Archive 2021.216 (2021), https://doi.org/10.24435/materialscloud:3v-pw

Description

Due to their high accuracy, Double-Hybrid Density functionals emerged to important methods for molecular electronic-structure calculations. The high computational costs of double-hybrid calculations in condensed phase and the lack of efficient gradient implementations thereof inhibit a wide applicability for periodic systems. We present an implementation of gradients for Double-Hybrid functional theory into CP2K. The Auxiliary Density Matrix Method (ADMM) reduces the overhead from the Hartree-Fock calculations providing an efficient and accurate methodology to tackle condensed phase systems. First applications to water containing systems of different densities and molecular crystals pave the way for advanced studies. We present large benchmark systems to discuss the efficiency of our methodology on modern super computing hardware.

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Files

File name Size Description
README
MD5md5:3c9ff6fae892e1269e796d427fc3e156
2.5 KiB Information about the directory structure and hints about the benchmark set ups
DH_benchmark.tar.gz
MD5md5:cbdc8ec194f666b9520d0eaf97822e04
264.3 MiB Input and output files, Slurm run and output files, basis sets and pseudopotentials

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 in which CP2K is described)
T. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borštnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, J. Chem. Phys. 152, 194103 (2020) doi:10.1063/5.0007045
Journal reference (Paper from which basis sets for H,C,N,O have been taken from)
M. Del Ben, J. Hutter, J. VandeVondele, J. Chem. Theory Comput. 9, 2654–2671 (2013) doi:10.1021/ct4002202
Website (Repository from which pseudopotentials have been taken from, last checked on 01 December 2021)
J. Hutter, Repository "GTH" on Github
Journal reference (Paper from which basis sets of Titanium have been taken from)
C. Spreafico, J. VandeVondele, Phys. Chem. Chem. Phys. 16, 26144-26152 (2014) doi:10.1039/C4CP03981E
Journal reference (Paper from which basis sets of Ar and Ne have been taken from)
F. Stein, J. Hutter, V. V. Rybkin, Molecules 25, 5174 (2020) doi:10.3390/molecules25215174
Journal reference (Paper from which auxiliary basis sets of H, C, N, O have been taken from)
M. Guidon, J. Hutter, J. VandeVondele doi:10.1021/ct1002225
Software (Github repository to the CP2K software package (last checked at 09.12.2021).)
The CP2K developers

Keywords

double-hybrid functional density-functional theory condensed matters analytical gradients auxiliary density matrix method molecular crystals benchmark electronic structure method SNSF MARVEL/DD4 CSCS

Version history:

2021.216 (version v1) [This version] Dec 09, 2021 DOI10.24435/materialscloud:3v-pw