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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/50636
Record Status
Checked
Record Id
50636
Title
DL-FIND : an open-source geometry optimizer for atomistic simulations
Contributors
J Kaestner (STFC Daresbury Lab.)
,
JM Carr (STFC Daresbury Lab.)
,
TW Keal (STFC Daresbury Lab.)
,
W Thiel (Max Planck Inst.)
,
A Wander (STFC Daresbury Lab.)
,
P Sherwood (STFC Daresbury Lab.)
Abstract
Geometry optimization, including searching for transition states, accounts for most of the CPU time spent in quantum chemistry, computational surface science and solidstate 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.
Organisation
CSE
,
CSE-CCG
,
CSE-CMSG
,
STFC
Keywords
Chemistry
,
transition state
,
optimisation
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
J Phys A-Math Theor
113, no. 43 (2009): 11856-11865.
2009
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