First principles global optimization of metal clusters and nanoalloys

Research output: Contribution to journalReview articlepeer-review


Colleges, School and Institutes

External organisations

  • Technische Universitat Darmstadt


The global optimization of nanoparticles, such as pure or bimetallic metal clusters, has become a very important and sophisticated research field in modern nanoscience. The possibility of using more rigorous quantum chemical
first principle methods during the global optimization has been facilitated by the development of more powerful computer hardware as well as more efficient algorithms. In this review, recent advances in first principle global optimization methods are described, with the main focus on genetic algorithms coupled with density functional theory for optimizing sub-nanometre metal clusters and nanoalloys.


Original languageEnglish
Article number1516514
JournalAdvances in Physics: X
Issue number1
Early online date7 Oct 2018
Publication statusE-pub ahead of print - 7 Oct 2018


  • first principles, ab initio, global optimization, metal clusters, nanoparticles, nanoalloys, genetic algorithms, electronic structure methods, global minimum, quantum chemistry, density functional theory, DFT