Relaxation of Incommensurate Structures via Quantum Models

Abstract

Accurately modeling structural relaxation in incommensurate systems is intrinsically challenging due to the absence of global translational symmetry. In this work, we develop a variational quantum framework for structural relaxation in incommensurate Schrödinger models, where displacement fields are formulated on the configuration space and the electronic Hamiltonian is represented in reciprocal space. This yields well-defined relaxed energy, local density of states, and forces through thermodynamic limits. We propose an anisotropic scattering-channel approximation, and prove exponential convergence of the approximate equilibria. Numerical experiments are performed to support the analysis and show that the model captures domain-wall formation and its impact on the electronic spectrum.