Newton-Raphson optimization - LMU
www.cup.uni-muenchen.de › ch › compchemNewton-Raphson (NR) optimization. Many algorithms for geometry optimization are based on some variant of the Newton-Raphson (NR) scheme. The latter represents a general method for finding the extrema (minima or maxima) of a given function f (x) in an iterative manner. For minima, the first derivative f' (x) must be zero and the second ...