INVESTIGADORES
CORONADO Eduardo A.
artículos
Título:
Fitting Complex Potential Energy Surfaces to Simple Model Potentials: Application of the Simplex Annealing Method
Autor/es:
R A BUSTOS MARUN; E A CORONADO; J C FERRERO
Revista:
JOURNAL OF COMPUTATIONAL CHEMISTRY
Editorial:
Wiley Periodicals Inc.
Referencias:
Año: 2005 vol. 26 p. 523 - 531
ISSN:
0192-8651
Resumen:
A stochastic method of optimization,which combines simulated annealing with simplex,is implemented to fit
the parameters of a simple model potential.The main characteristic of the method is that it explores the whole space of the
parameters of the model potential,and therefore it is very efficient in locating the global minimum of the cost function,
in addition to being independent of the initial guess of the parameters.The method is employed to fit the complex intermolecular
potential energy surface of the dimer of water, using as a reference the spectroscopic quality anisotropic site ?site potential of
Feller et al.The simple model potential chosen for its reparameterization is the MCY model potential of Clementi et al.The
quality of the fit is assessed by comparing the geometry of the minimum,the harmonic frequencies,and the second virial
coefficients of the parameterized potential with the reference one.Finally,to prove more rigorously the robustness of this
method, it is compared with standard nonstochastic methods of optimization.