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Dynamics and electronic structure of atomic clusters

In this chapter we present the basic formalism of ab initio molecular dynamics with special emphasis on Born–Oppenheimer and Car–Parinello type dynamics on the ground state applied to simulate physical properties of metallic clusters. We show that ab initio molecular dynamics is a versatile alternative technique that can be used (i) to explore the potential energy surface of clusters to find structurally stable isomers, (ii) to achieve a better understanding of experiments, (iii) to find new compounds via reactive collisions and, (iv) to understand the fragmentation of charged clusters. We briefly illustrate examples of each case.

Publication details

Print publication date
21 Feb 2018
Copyright year
Print ISBN
ePub eISBN
From the book series:
SPR - Chemical Modelling