Jan Gerit Brandenburg

Free-energy landscape of polymer-crystal polymorphism† Chan Liu,a Jan Gerit Brandenburg, bc Omar Valsson, a Kurt Kremer a and Tristan Bereau *ad Author affiliations * Corresponding authors a Max Planck Institute for Polymer Research, 55128 Mainz, Germany b Interdisciplinary Center for Scientific Computing, University of Heidelberg, 69120 Heidelberg, Germany c Digital Organization, Merck KGaA, 64293 Darmstadt, Germany d Van 't Hoff Institute for Molecular Sciences and Informatics Institute,...

Cost-effective composite methods for large scale solid-state calculations Following the development in recent years of progressively accurate approximations to the exchange-correlation functional, the use of density functional theory (DFT) methods to examine increasingly large and complex systems has grown, in particular for solids and other condensed mat- ter systems. However the cost of these calculations is high, often requiring the use of specialist HPC facilities.