Tagged Questions
7
votes
1answer
207 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
102 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
219 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. ...
4
votes
3answers
816 views
Why is the canonical ($NVT$) ensemble often used for (classical) molecular dynamics (MD) simulations?
Molecular dynamics (MD) simulation is a common approach to the (classical) many-body problem. It relies on integration of Newton's equations of motion to simulate the trajectories of many (e.g., ...
