title: DL-FIND: an open-source geometry optimizer for atomistic simulations.
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.
authors.affiliation: Computational Science and Engineering Department, STFC Daresbury Laboratory, Daresbury, Warrington WA4 4AD, United Kingdom. kaestner@theochem.uni-stuttgart.de
authors.forename: Johannes
authors.initials: J
authors.lastname: Kästner
authors.forename: Joanne M
authors.initials: JM
authors.lastname: Carr
authors.forename: Thomas W
authors.initials: TW
authors.lastname: Keal
authors.forename: Walter
authors.initials: W
authors.lastname: Thiel
authors.forename: Adrian
authors.initials: A
authors.lastname: Wander
authors.forename: Paul
authors.initials: P
authors.lastname: Sherwood