Introduction to Geometry Optimization

• An optimization algorithm can use some or all of E(r) , ∂E/∂r and ∂∂E/∂r i ∂r j to try to minimizethe forces and thiscould in theory be any methodsuch as gradient descent, conjugate gradient or Newton'smethod. • For most systems of practical interest, however, it may be prohibitively expensive to compute the second derivative ...