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Density functional calculations with simulated annealing—isomers of S 7 X [X O, S, Se], Se 8 , O 8
Author(s) -
Jones R. O.,
Hohl D.
Publication year - 1990
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.560382417
Subject(s) - simulated annealing , annealing (glass) , molecule , density functional theory , molecular dynamics , energy density , physics , computational chemistry , configuration space , molecular physics , statistical physics , chemical physics , materials science , chemistry , thermodynamics , quantum mechanics , algorithm , mathematics , theoretical physics
Density functional calculations—with a local density approximation for the exchange and correlation energy—provide a numerically efficient method for determining total energy variations in molecules. Coupled with molecular dynamics techniques such as simulated annealing, they provide a scheme for probing large regions of configuration space in molecules. We outline the main features of the method and apply it to different ring isomers of S 7 O, S 8 , S 7 Se, Se 8 , and O 8 .