QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: windysoul on July 15, 2010, 15:55

Title: Can ATK simulate the Surface system？
Post by: windysoul on July 15, 2010, 15:55

If can, How to?

Title: Re: Can ATK simulate the Surface system？
Post by: zh on July 16, 2010, 01:48

Since ATK can simulate the bulk system (i.e., the periodic system), of course it can simulate the surface system in an usual way.  The surface system is simulated by a slab model that contains  several atomic layers and a vacuum layer with sufficient thickness.

Title: Re: Can ATK simulate the Surface system？
Post by: windysoul on July 16, 2010, 04:27

Thank you, zh. I want to simulate electrical transport properties of surface system,Could you tell me about the element "Poisson solver". For the surface system, How to set the Solver and Boundary condition?

Another question about the electrostatic potential, it there a element to calculate it?  'ElectrostaticDifferencePotential' can calculate the difference of two systems?