Convergence analysis of truncated incomplete Hessian Newton minimization method and application in biomolecular potential energy minimization |
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Authors: | Dexuan Xie Mazen G Zarrouk |
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Institution: | (1) University of Mainz, Mainz, Germany;(2) University of Graz, Graz, Austria;(3) Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany; |
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Abstract: | This paper gives a general convergence analysis to the truncated incomplete Hessian Newton method (T-IHN). It shows that T-IHN
is globally convergent even with an indefinite incomplete Hessian matrix or an indefinite preconditioner, which may happen
in practice. It also proves that when the T-IHN iterates are close enough to a minimum point, T-IHN has a Q-linear rate of
convergence, and an admissible line search steplength of one. Moreover, a particular T-IHN algorithm is constructed for minimizing
a biomolecular potential energy function, and numerically tested for a protein model problem based on a widely used molecular
simulation package, CHARMM. Numerical results confirm the theoretical results, and demonstrate that T-IHN can have a better
performance (in terms of computer CPU time) than most CHARMM minimizers. |
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Keywords: | |
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