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The use of molecular dynamics for the thermodynamic properties of simple and transition metals
The technique of computer simulation of the molecular dynamics in metallic systems to calculate thermodynamic properties is discussed. The nature of a metal as determined by its electronic structure is used to determine the total adiabatic potential. The effective screened ion-ion interaction can then be used in a molecular dynamics simulation. The method for the construction of a molecular dynamics ensemble, its relation to the canonical ensemble, and the definition of thermodynamic functionsdoi:10.2172/6687574 fatcat:a4pawxzcpfhu3mravw7i6kzdwu