1 Department of Chemistry, Science and Technology, Aarhus University2 Department of Chemistry, Faculty of Science, Aarhus University, Aarhus University3 Department of Chemistry, Science and Technology, Aarhus University
The trust region method has been applied to the minimization of localization functions, and it is shown that both local occupied and local virtual Hartree–Fock (HF) orbitals can be obtained. Because step sizes are size extensive in the trust region method, large steps may be required when the method is applied to large molecular systems. For an exponential parametrization of the localization function only small steps are allowed, and the standard trust radius update therefore has been replaced by a scheme where the direction of the step is determined using a conservative estimate of the trust radius and the length of the step is determined from a line search along the obtained direction. Numerical results for large molecular systems have shown that large steps can then safely be taken, and a robust and nearly monotonic convergence is obtained.
Journal of Chemical Theory and Computation, 2012, Vol 8, Issue 9, p. 3137-3146