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Theoretical studies on magnetic behavior in clusters by the genetic algorithms
Author(s) -
Oda Akifumi,
Nagao Hidemi,
Kitagawa Yasutaka,
Shigeta Yasuteru,
Yamaguchi Kizashi
Publication year - 2000
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 - 10.1002/1097-461x(2000)80:4/5<646::aid-qua13>3.0.co;2-m
Subject(s) - ising model , hamiltonian (control theory) , monte carlo method , statistical physics , magnetization , ab initio , heisenberg model , spin (aerodynamics) , quantum , physics , condensed matter physics , quantum mechanics , ferromagnetism , mathematics , thermodynamics , magnetic field , statistics , mathematical optimization
A Monte Carlo method with genetic algorithms (GAs) has been applied to calculate the magnetization and susceptibility of randomly generated spin clusters and α‐HQNN organic radical crystal by using the J ab values calculated by ab initio molecular orbital methods. In the present GA method, the Ising model is considered and fitness parameters F ( x ) of the individuals are defined in terms of the energies given by the Ising Hamiltonian. Extensions of GA to treat the problem of molecular recognition, the Heisenberg model, and quantum spin systems are discussed. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 646–656, 2000