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As described above, some method such as quantum mechanics can be used to calculate the energy, E(r) , the gradient of the PES, that is, the derivative of the energy with respect to the position of the atoms, ∂E/∂r and the second derivative matrix of the system, ∂∂E/∂r i ∂r j, also known as the Hessian matrix, which describes the curvature of the PES at r.
In optimization, a gradient method is an algorithm to solve problems of the form min x ∈ R n f ( x ) {\displaystyle \min _{x\in \mathbb {R} ^{n}}\;f(x)} with the search directions defined by the gradient of the function at the current point.
The conjugate gradient method can be applied to an arbitrary n-by-m matrix by applying it to normal equations A T A and right-hand side vector A T b, since A T A is a symmetric positive-semidefinite matrix for any A. The result is conjugate gradient on the normal equations (CGN or CGNR). A T Ax = A T b
An equation (or set of equations) stating that the first derivative(s) equal(s) zero at an interior optimum is called a 'first-order condition' or a set of first-order conditions. Optima of equality-constrained problems can be found by the Lagrange multiplier method.
Kantorovich in 1948 proposed calculating the smallest eigenvalue of a symmetric matrix by steepest descent using a direction = of a scaled gradient of a Rayleigh quotient = (,) / (,) in a scalar product (,) = ′, with the step size computed by minimizing the Rayleigh quotient in the linear span of the vectors and , i.e. in a locally optimal manner.
The Barzilai-Borwein method [1] is an iterative gradient descent method for unconstrained optimization using either of two step sizes derived from the linear trend of the most recent two iterates. This method, and modifications, are globally convergent under mild conditions, [ 2 ] [ 3 ] and perform competitively with conjugate gradient methods ...
The optimized gradient method (OGM) [26] reduces that constant by a factor of two and is an optimal first-order method for large-scale problems. [27] For constrained or non-smooth problems, Nesterov's FGM is called the fast proximal gradient method (FPGM), an acceleration of the proximal gradient method.
In particular, the gradient descent method would be slow. This can be seen in the diagram, where the green line is the result of always picking the local gradient direction. It zig-zags towards the minimum, but repeatedly overshoots.