2004/02/04 by Stefan Goedecker, Goedecker, Stefan
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Thermodynamics and Statistical Mechanics #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/0402136
arxiv created 2004/02/04 · openalex publication_date 2004/02/04 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
A method is presented that can find the global minimum of very complex condensed matter systems. It is based on the simple principle of exploring the configurational space as fast as possible and of avoiding revisiting known parts of this space. Even though it is not a genetic algorithm, it is not based on thermodynamics. The efficiency of the method depends strongly on the type of moves that are used to hop into new local minima. Moves that find low-barrier escape-paths out of the present minimum lead generally into low energy minima.