1
vote
1answer
97 views

Why NPT ensemble is used for solid state phase transitions?

In Monte Carlo simulations of solid state phase transitions, why often Isobaric Isothermal ensemble (NPT) is used ? Why not NVT ? Here, N is number of atoms, P is pressure, T is temperature and V is ...
7
votes
1answer
232 views

Simulating the evolution of a wavepacket through a crystal lattice

I am interested simulating the evolution of an electronic wave packet through a crystal lattice which does not exhibit perfect translational symmetry. Specifically, in the Hamiltonian below, the ...
0
votes
1answer
144 views

what to use for mass in a 2D FEM simulation

I am trying to find the energy of a wave travelling through a solid material in a 2D Finite Element Method (FEM) - Simulation. As a general approach I would try to use $E_{kin}=\frac{1}{2}mv^2$ at ...
5
votes
2answers
298 views

In condensed matter simulations, how is particle number density computed in practice?

I have been reading a recent paper. In it, the authors performed molecular dynamics (MD) simulations of parallel-plate supercapacitors, in which liquid resides between the parallel-plate electrodes. ...
5
votes
1answer
194 views

What is the energy functional for $\nu=5/2$ Moore-Read state?

I am trying to do some Monte Carlo simulations for Pfaffian state from Fractional Quantum Hall effect. I am wondering what is the energy functional for $\nu=5/2$ Moore-Read state?