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DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†
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, Walter Thiel, Adrian Wander‡ and Paul Sherwood‡ Part of the “Walter Thiel Festschrift”.
, ‡STFC Daresbury Laboratory.
, §Current address: Institute for Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.
, Max-Planck-Institut für Kohlenforschung.
Section:Abstract
Geometry optimization, including searching for transition states, accounts for most of the CPU time spent in quantum chemistry, computational surface science, and solid-state physics, and also plays an important role in simulations employing classical force fields. We have implemented a geometry optimizer, called DL-FIND, to be included in atomistic simulation codes. It can optimize structures in Cartesian coordinates, redundant internal coordinates, hybrid-delocalized internal coordinates, and also functions of more variables independent of atomic structures. The implementation of the optimization algorithms is independent of the coordinate transformation used. Steepest descent, conjugate gradient, quasi-Newton, and L-BFGS algorithms as well as damped molecular dynamics are available as minimization methods. The partitioned rational function optimization algorithm, a modified version of the dimer method and the nudged elastic band approach provide capabilities for transition-state search. Penalty function, gradient projection, and Lagrange−Newton methods are implemented for conical intersection optimizations. Various stochastic search methods, including a genetic algorithm, are available for global or local minimization and can be run as parallel algorithms. The code is released under the open-source GNU LGPL license. Some selected applications of DL-FIND are surveyed.
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History
- Published In Issue October 29, 2009
- Article ASAPJuly 29, 2009
- Received: March 31, 2009
Revised: June 12, 2009
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