title: Structural relaxation made simple.
abstract: We introduce a simple local atomic structure optimization algorithm which is significantly faster than standard implementations of the conjugate gradient method and often competitive with more sophisticated quasi-Newton schemes typically used in ab initio calculations. It is based on conventional molecular dynamics with additional velocity modifications and adaptive time steps. The surprising efficiency and especially the robustness and versatility of the method is illustrated using a variety of test cases from nanoscience, solid state physics, materials research, and biochemistry.
authors.affiliation: Institut für Zuverlässigkeit von Bauteilen und Systemen, Universität Karlsruhe (TH), Kaiserstrasse 12, 76131 Karlsruhe, Germany.
authors.forename: Erik
authors.initials: E
authors.lastname: Bitzek
authors.forename: Pekka
authors.initials: P
authors.lastname: Koskinen
authors.forename: Franz
authors.initials: F
authors.lastname: Gähler
authors.forename: Michael
authors.initials: M
authors.lastname: Moseler
authors.forename: Peter
authors.initials: P
authors.lastname: Gumbsch
mesh_terms: D000465:Algorithms; D017313:Fenretinide / Q000737:chemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D013816:Thermodynamics
chemical_list: D017313:Fenretinide