Structural relaxation made simple.
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.
Bitzek
Erik
E
Institut für Zuverlässigkeit von Bauteilen und Systemen, Universität Karlsruhe (TH), Kaiserstrasse 12, 76131 Karlsruhe, Germany.
Koskinen
Pekka
P
Gähler
Franz
F
Moseler
Michael
M
Gumbsch
Peter
P
D000465:Algorithms; D017313:Fenretinide / Q000737:chemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D013816:Thermodynamics
D017313:Fenretinide