Adjoint shape design sensitivity analysis of molecular dynamics for lattice structures using GLE impedance forces

Abstract

We presented a shape design sensitivity analysis method for lattice structures using a generalized Langevin equation (GLE) to overcome the difficulty of discrete nature in atomic systems. Taking advantage of the GLE forces, the perturbed atomistic region is treated as the GLE impedance forces and the shape design problem of discrete atomic variations is converted into a non-shape problem with GLE impedance forces. We developed an adjoint variable method in order to improve the computational efficiency for molecular dynamics (MD) with many design variables. Due to the translational symmetry in lattice structure, the size of the time history kernel function that accounts for the boundary effects of reduced systems could be reduced to that of a single atoms DOFs. In numerical examples, the convergent characteristic of shape sensitivity according to the amount of shape variations is investigated in MD systems. Also, the results of the derived shape sensitivity turn out to be more accurate and efficient, compared with those of the finite difference ones.