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

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

2006-08-15

arxiv.org/abs/physics/0608160v2

Comput. Mater. Sci. 40 (2007) 345-353

Physics

Computational Physics

9 pages, 3 figures, added references, expanded optimization section

Scientific paper

10.1016/j.commatsci.2007.01.004

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.

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