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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.
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 ]
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.
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.
It is generally used in solving non-linear equations like Euler's equations in computational fluid dynamics. Matrix-free conjugate gradient method has been applied in the non-linear elasto-plastic finite element solver. [7] Solving these equations requires the calculation of the Jacobian which is costly in terms of CPU time and storage. To ...
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
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.