Premium
Modified genetic algorithm to model crystal structures: III. Determination of crystal structures allowing simultaneous molecular geometry relaxation
Author(s) -
Bazterra Victor E.,
Ferraro Marta B.,
Facelli Julio C.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10726
Subject(s) - maxima and minima , relaxation (psychology) , crystal structure , crystal (programming language) , alanine , genetic algorithm , molecular geometry , energy minimization , energy (signal processing) , algorithm , materials science , crystallography , computational chemistry , chemistry , geometry , molecule , physics , mathematics , computer science , quantum mechanics , amino acid , mathematical analysis , mathematical optimization , biology , biochemistry , neuroscience , programming language
The modified genetic algorithm (MGAC) has been extended to allow simultaneous relaxation of molecular geometry during optimization of the crystalline structure. The method was applied to L ‐alanine and DL ‐alanine for two different potential functions. The genetic algorithm was always able to find minima that are likely global minima of the crystalline potential, showing good agreement with the experimental structures. For DL ‐alanine MGAC located the experimental crystalline structure but also consistently found a different low‐energy crystalline structure that it is an excellent candidate for a polymorph. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004