<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Stein, Frederick</dc:creator> <dc:creator>Hutter, Jürg</dc:creator> <dc:date>2021-12-09</dc:date> <dc: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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2021.216</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:3v-pw</dc:identifier> <dc:identifier>mcid:2021.216</dc:identifier> <dc:identifier>oai:materialscloud.org:1124</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>double-hybrid functional</dc:subject> <dc:subject>density-functional theory</dc:subject> <dc:subject>condensed matters</dc:subject> <dc:subject>analytical gradients</dc:subject> <dc:subject>auxiliary density matrix method</dc:subject> <dc:subject>molecular crystals</dc:subject> <dc:subject>benchmark</dc:subject> <dc:subject>electronic structure method</dc:subject> <dc:subject>SNSF</dc:subject> <dc:subject>MARVEL/DD4</dc:subject> <dc:subject>CSCS</dc:subject> <dc:title>Double-Hybrid Density functionals for the condensed phase: gradients, stress tensor, and Auxiliary-Density Matrix Method acceleration</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>