materialscloud:2021.216
Published December 9, 2021 | Version v1
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Double-Hybrid Density functionals for the condensed phase: gradients, stress tensor, and Auxiliary-Density Matrix Method acceleration

Creators

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

* Contact person

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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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 Titanium have been taken from)
C. Spreafico, J. VandeVondele, Phys. Chem. Chem. Phys. 16, 26144-26152 (2014)

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