TY - JOUR
T1 - Implementation of Lamarckian concepts in a Genetic Algorithm for structure solution from powder diffraction data
AU - Turner, Giles W.
AU - Tedesco, Emilio
AU - Harris, Kenneth D.M.
AU - Johnston, Roy L.
AU - Kariuki, Benson M.
PY - 2000/4/28
Y1 - 2000/4/28
N2 - Previous implementations of Genetic Algorithms in direct-space strategies for structure solution from powder diffraction data have employed the operations of mating, mutation and natural selection, with the fitness of each structure based on comparison between calculated and experimental powder diffraction patterns (we define fitness as a function of weighted-profile R-factor Rwp). We report an extension to this method, in which each structure generated in the Genetic Algorithm is subjected to local minimization of Rwp with respect to structural variables. This approach represents an implementation of Lamarckian concepts of evolution, and is found to give significant improvements in efficiency and reliability.
AB - Previous implementations of Genetic Algorithms in direct-space strategies for structure solution from powder diffraction data have employed the operations of mating, mutation and natural selection, with the fitness of each structure based on comparison between calculated and experimental powder diffraction patterns (we define fitness as a function of weighted-profile R-factor Rwp). We report an extension to this method, in which each structure generated in the Genetic Algorithm is subjected to local minimization of Rwp with respect to structural variables. This approach represents an implementation of Lamarckian concepts of evolution, and is found to give significant improvements in efficiency and reliability.
UR - http://www.scopus.com/inward/record.url?scp=0002780747&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(00)00318-3
DO - 10.1016/S0009-2614(00)00318-3
M3 - Article
AN - SCOPUS:0002780747
SN - 0009-2614
VL - 321
SP - 183
EP - 190
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -