Enhancing structure relaxations for first-principles codes: an approximate Hessian approach

We present a method for improving the speed of geometry relaxation by using a harmonic approximation for the interaction potential between nearest neighbor atoms to construct an initial Hessian estimate. The model is quite robust, and yields approximately a 30% or better reduction in the number of calculations compared to an optimized diagonal initialization. Convergence with this initializer approaches the speed of a converged BFGS Hessian, therefore it is close to the best that can be achieved. Hessian preconditioning is discussed, and it is found that a compromise between an average condition number and a narrow distribution in eigenvalues produces the best optimization.Comment: 9 pages, 3 figures, added references, expanded optimization sectio

On Quasi‐Newton methods in fast Fourier transform‐based micromechanics

This work is devoted to investigating the computational power of Quasi‐Newton methods in the context of fast Fourier transform (FFT)‐based computational micromechanics. We revisit FFT‐based Newton‐Krylov solvers as well as modern Quasi‐Newton approaches such as the recently introduced Anderson accelerated basic scheme. In this context, we propose two algorithms based on the Broyden‐Fletcher‐Goldfarb‐Shanno (BFGS) method, one of the most powerful Quasi‐Newton schemes. To be specific, we use the BFGS update formula to approximate the global Hessian or, alternatively, the local material tangent stiffness. Both for Newton and Quasi‐Newton methods, a globalization technique is necessary to ensure global convergence. Specific to the FFT‐based context, we promote a Dong‐type line search, avoiding function evaluations altogether. Furthermore, we investigate the influence of the forcing term, that is, the accuracy for solving the linear system, on the overall performance of inexact (Quasi‐)Newton methods. This work concludes with numerical experiments, comparing the convergence characteristics and runtime of the proposed techniques for complex microstructures with nonlinear material behavior and finite as well as infinite material contrast