A Powerful Truncated Newton Method for Potential Energy Minimization Classic Reprint
Language: English
Published by Forgotten Books, 2018
- Hardcover
- New
Seller: PBShop.store US, Wood Dale, IL, U.S.A.PBShop.store US
AbeBooks seller since April 7, 2005
Condition: New
US$ 37.75
Quantity: 15 available
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Seller Inventory # LX-9780656021482
- Title
- A Powerful Truncated Newton Method for Potential Energy Minimization Classic Reprint
- Author
- Tamar Schlick
- Publisher
- Forgotten Books
- Publication year
- 2018
- Condition
- New
- Binding
- HRD
- Language
- English
- ISBN 10
- 0656021489
- ISBN 13
- 9780656021482
- Item weight
- 278 grams
Efficient optimization for complex molecular models using truncated Newton methods.
This concise guide explains how truncated Newton algorithms perform on a model potential energy function, comparing several variants and highlighting practical implementation choices. It focuses on large-scale problems where the dominant cost is in solving the Newton system, and it shows how preconditioning and line search strategies can dramatically reduce computation.
The material describes a concrete set of methods tested on a deoxyribose energy model with 39 degrees of freedom. You’ll see how analytic second derivatives compare with finite-difference approaches, and how a flexible code structure supports different potential energy components and modular Hessian assembly. The discussion covers reverse communication for Hessian-vector products and the impact of choosing line-search parameters in practice.- How truncated Newton variants differ in preconditioning and using analytic vs. finite-difference Hessians.
- When and why a truncated Newton direction can speed up convergence versus full Newton or nonlinear CG.
- How implementation details like line-search backtracking and reverse communication influence performance.
- What the results imply for applying these methods to large, indefinite Hessian regions often seen in potential energy problems.
"Synopsis" may belong to another edition of this title.
PBShop.store US
Wood Dale, IL, U.S.A.
AbeBooks seller since April 7, 2005
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