periodic boundary condition

In our recent paper, we examined the energy conservation for the current schemes of applying active deformation in molecular dynamics (MD) simulations. Specifically, two methods are examined. One is scaling the dimension of the simulation box and the atom positions via an affine transformation, suitable for the periodic system. The other is moving the rigid walls that interact with the atoms in the system, suitable for the non-periodic system.

In the attached paper (accepted for publication), we present enriched FE formulations to impose Bloch-periodic boundary conditions. Bloch-periodic BCs arise in the description of wave-like phenomena in periodic media: periodic composites, Schrodinger equation in quantum mechanics, photonic band-gap materials, etc. For a perspective, see the J-Club on elastodynamic bandgaps and metamaterials that was organized by Biswajit Banerjee