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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.
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.
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 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.
Numerous methods exist to compute descent directions, all with differing merits, such as gradient descent or the conjugate gradient method. More generally, if P {\displaystyle P} is a positive definite matrix, then p k = − P ∇ f ( x k ) {\displaystyle p_{k}=-P\nabla f(x_{k})} is a descent direction at x k {\displaystyle x_{k}} . [ 1 ]
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
The adjoint state method is a numerical method for efficiently computing the gradient of a function or operator in a numerical optimization problem. [1] It has applications in geophysics, seismic imaging, photonics and more recently in neural networks. [2] The adjoint state space is chosen to simplify the physical interpretation of equation ...
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 ...