Journal article

Ab initio molecular dynamics of metal surfaces

We review in detail an ab initio methodology-Born-Oppenheimer molecular dynamics in the ensemble density-functional approach-able to handle molecular dynamics studies of metal surfaces in a computationally efficient and robust way. A summary of recent applications to the dynamical and thermodynamic properties of sp-bonded metals is presented, focusing on the cases of the Al(110) surface close to its premelting point and of the free surface of liquid Na.


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