Towards Hybrid Density Functional Calculations of Molecular Crystals via Fragment-Based Methods

Autor:	Loboda, Oleksandr A., Dolgonos, Grygoriy A., Boese, A. Daniel
Rok vydání:	2018
Předmět:	Physics - Chemical Physics Condensed Matter - Materials Science
Druh dokumentu:	Working Paper
DOI:	10.1063/1.5046908
Popis:	We introduce and employ two QM:QM schemes (a quantum mechanical method embedded into another quantum mechanical method) and report their performance for the X23 set of molecular crystals. We furthermore present the theory to calculate the stress tensors necessary for the computation of optimized cell volumes of molecular crystals and compare all results to those obtained with various density functionals and more approximate methods. Our QM:QM calculations with PBE0:PBE+D3, PBE0:PBE+MBD, and B3LYP:BLYP+D3 yield at a reduced computational cost lattice energy errors close to the ones of the parent hybrid density functional method, whereas for cell volumes, the errors of the QM:QM scheme methods are in between the GGA and hybrid functionals. Comment: Revised Manuscript accepted in "The Journal of Chemical Physics" (AIP)
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1809.09959 Zobrazit plný text záznamu View this record from Arxiv