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The Hessian matrix plays an important role in Morse theory and catastrophe theory, because its kernel and eigenvalues allow classification of the critical points. [2] [3] [4] The determinant of the Hessian matrix, when evaluated at a critical point of a function, is equal to the Gaussian curvature of the function considered as a manifold. The ...
Recover the Hessian matrix from the compact matrix. Steps one and two need only be carried out once, and tend to be costly. When one wants to calculate the Hessian at numerous points (such as in an optimization routine), steps 3 and 4 are repeated.
The following test can be applied at any critical point a for which the Hessian matrix is invertible: If the Hessian is positive definite (equivalently, has all eigenvalues positive) at a, then f attains a local minimum at a. If the Hessian is negative definite (equivalently, has all eigenvalues negative) at a, then f attains a local maximum at a.
In other words, the matrix of the second-order partial derivatives, known as the Hessian matrix, is a symmetric matrix. Sufficient conditions for the symmetry to hold are given by Schwarz's theorem, also called Clairaut's theorem or Young's theorem. [1] [2]
When this matrix is square, that is, when the function takes the same number of variables as input as the number of vector components of its output, its determinant is referred to as the Jacobian determinant. Both the matrix and (if applicable) the determinant are often referred to simply as the Jacobian in literature. [4]
There is a formal proof that the evolution strategy's covariance matrix adapts to the inverse of the Hessian matrix of the search landscape, up to a scalar factor and small random fluctuations (proven for a single-parent strategy and a static model, as the population size increases, relying on the quadratic approximation). [11]
There also exist various quasi-Newton methods, where an approximation for the Hessian (or its inverse directly) is built up from changes in the gradient. If the Hessian is close to a non-invertible matrix, the inverted Hessian can be numerically unstable and the solution may diverge. In this case, certain workarounds have been tried in the past ...
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.