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 ...
Newton's method - Wikipedia
https://en.wikipedia.org/wiki/Newton's_methodIn numerical analysis, Newton's method, also known as the Newton–Raphson method, named after Isaac Newton and Joseph Raphson, is a root-finding algorithm which produces successively better approximations to the roots (or zeroes) of a real-valued function. The most basic version starts with a single-variable function f defined for a real variable x, the function's derivative f′, and an initial guess x0 for a rootof f. If the function satisfies sufficient assumptions and the initial gues…