A method is presented that can find the global minimum of very complex condensed matter systems. It is based on the simple principle of exploring the configurational space as fast as possible and of avoiding revisiting known parts of this space. Even though it is not a genetic algorithm, it is not based on thermodynamics. The efficiency of the method depends strongly on the type of moves that are used to hop into new local minima. Moves that find low-barrier escape-paths out of the present minimum generally lead into low energy minima.
REFERENCES
1.
G.
Johannesson
, T.
Bligaard
, A.
Ruban
, H.
Skriver
, K.
Jacobsen
, and J.
Nörskov
, Phys. Rev. Lett.
88
, 255506
(2002
).2.
http://laplace.compbio.ucsf.edu/danny/Protein/fig-gallery.html
3.
D. Goldberg, Genetic Algorithms in Search, Optimization, and Machine Learning (Addison–Wesley, New York, 1989).
4.
P. Salomon, P. Sibani and R. Frost, Facts, Conjectures and Improvements for Simulated Annealing (SIAM, Philaelphia, 2002).
5.
6.
7.
8.
F. Jensen, Computational Chemistry (Wiley, New York, 1999).
9.
10.
11.
12.
13.
14.
15.
16.
The basin hopping program that can be obtained from http://www-wales.ch.cam.ac.uk/software.html contains special angular random moves that are more efficient than ordinary three-dimensional random moves.
17.
J. F.
Justo
, M. Z.
Bazant
, E.
Kaxiras
, V. V.
Bulatov
, and S.
Yip
, Phys. Rev. B
58
, 2539
(1998
);18.
R.
Wawak
, J.
Pillardy
, A.
Liwo
, K.
Gibson
, and H.
Scheraga
, J. Phys. Chem. A
102
, 2904
(1998
).19.
20.
Several runs were terminated after two weeks of running time due to no visible progress toward finding the global minimum. The basin hopping method was done with molecular dynamics moves, which are more efficient than random moves. In the simulated annealing runs the temperature was decreased exponentially.
21.
S.
Goedecker
, T.
Deutsch
, and L.
Billard
, Phys. Rev. Lett.
88
, 235501
(2002
).22.
This content is only available via PDF.
© 2004 American Institute of Physics.
2004
American Institute of Physics
You do not currently have access to this content.