Publication date: Dec 09, 2021
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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|2.5 KiB||Information about the directory structure and hints about the benchmark set ups|
|264.3 MiB||Input and output files, Slurm run and output files, basis sets and pseudopotentials|
|2021.216 (version v1) [This version]||Dec 09, 2021||DOI10.24435/materialscloud:3v-pw|