Efficient Implementation of the Truncated-Newton Algorithm for Large-Scale Chemistry Applications

DOI10.1137/S1052623497313642MaRDI QIDQ4702341zbMATH OpenOpenAlexFDO

Authors Dexuan Xie, Tamar Schlick

Publication date 24 November 1999

Published in SIAM Journal on Optimization (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1137/s1052623497313642

zbMATH Keywords

descent directionindefinite preconditionerlarge-scale optimizationmodified Cholesky factorizationmolecular potential minimizationnumerical teststruncated-Newton method

Mathematics Subject Classification ID

Numerical mathematical programming methods (65K05) Large-scale problems in mathematical programming (90C06) Nonlinear programming (90C30) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Cited in

(8)

• Masking resonance artifacts in force-splitting methods for biomolecular simulations by extrapolative Langevin dynamics
• A Hessian-free Newton-Raphson method for the configuration of physics systems featured by numerically asymmetric force field
• An adaptive truncation criterion, for linesearch-based truncated Newton methods in large scale nonconvex optimization
• An incomplete Hessian Newton minimization method and its application in a chemical database problem
• New solution decomposition and minimization schemes for Poisson-Boltzmann equation in calculation of biomolecular electrostatics
• A More Lenient Stopping Rule for Line Search Algorithms
• Second-order adjoints for solving PDE-constrained optimization problems
• Convergence analysis of truncated incomplete Hessian Newton minimization method and application in biomolecular potential energy minimization

Describes a project that uses

Uses Software

• TNPACK
• tn
• L-BFGS

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