Calculating the pressure in simulations using periodic boundary conditions (Q1906419)
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English | Calculating the pressure in simulations using periodic boundary conditions |
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Calculating the pressure in simulations using periodic boundary conditions (English)
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19 March 1996
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Because it is not immediately clear how to write down a proper Hamiltonian for a system in periodic boundary conditions, particularly with Coulomb interactions, we consider a large, finite array of copies of a basic simulation cell containing \(N\) particles with some interaction between them. We also put \(N\) independent copy particles in each of the copy cells of the array and write down a constrained Lagrangian for the whole system. We derive a Hamiltonian for the whole system with constraints and then derive the equations of motion and a virial expression for the pressure tensor in terms of the forces on the system.
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virial theorem
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Coulomb interactions
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\(N\) particles
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constrained Lagrangian
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Hamiltonian
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pressure tensor
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