A deterministic approach for global minimization of molecular potential energy functions

Abstract

AbstractThe problem of minimizing a molecular potential energy function is an example of a global optimization problem. Computing the global minimum of this function is very difficult, because it typically has a very large number of local minima that grows exponentially with the problem size. Most of the methods developed to resolve this problem are stochastic or heuristic methods. In this article we use a deterministic algorithm based on a branch‐and‐bound method that employs techniques of interval arithmetic. Using this algorithm, we can guarantee that the actual global minimum is found. The proposed approach was successfully applied to a set of test problems containing up to 22 degrees of freedom. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 95: 336–343, 2003