Chapter 1, MD Theory and Simulation Practices

Question 1

Using a simulation box that has periodic boundaries in all directions, how can a metal slab consisting of a few layers be generated so that the slab extends indefinitely in the xy-plane but accommodates a long vacuum above and below the slab?


The xy-plane of the simulation box should exactly fit the xy-plane of the slab whereas the z-dimension should be considerably larger than the slab thickness. The slab can then be placed midpoint along the z-direction.

Question 2

How should the optimum skin width compare between a solid at a low temperature versus a gas at a high temperature?


The skin width for the solid at low temperature should be smaller than for a gas ...

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