Publication

Evaluating functions of positive-definite matrices using colored-noise thermostats

Michele Ceriotti, Michele Parrinello
2014
Journal Articles

Résumé

Many applications in computational science require computing the elements of a function of a large matrix. A commonly used approach is based on the the evaluation of the eigenvalue decomposition, a task that, in general, involves a computing time that scales with the cube of the size of the matrix. We present here a method that can be used to evaluate the elements of a function of a positive-definite matrix with a scaling that is linear for sparse matrices and quadratic in the general case. This methodology is based on the properties of the dynamics of a multidimensional harmonic potential coupled with colored-noise, generalized Langevin equation thermostats. This "f-thermostat" approach allows us to calculate directly elements of functions of a positive-definite matrix by carefully tailoring the properties of the stochastic dynamics. We demonstrate the scaling and the accuracy of this approach for both dense and sparse problems and compare the results with other established methodologies.

Source officielle

https://infoscience.epfl.ch/entities/publication/609ea7b6-332d-4d43-8cfc-d9f163140a5a

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Michele Ceriotti, Michele Parrinello
2014
Journal Articles

Résumé

Source officielle

https://infoscience.epfl.ch/entities/publication/609ea7b6-332d-4d43-8cfc-d9f163140a5a

À propos de ce résultat

Proximité ontologique

Mathématiques

Algèbre: Algèbre linéaire

Concepts associés (27)

Matrix decomposition

In the mathematical discipline of linear algebra, a matrix decomposition or matrix factorization is a factorization of a matrix into a product of matrices. There are many different matrix decompositions; each finds use among a particular class of problems. In numerical analysis, different decompositions are used to implement efficient matrix algorithms. For instance, when solving a system of linear equations , the matrix A can be decomposed via the LU decomposition.

Definite matrix

In mathematics, a symmetric matrix with real entries is positive-definite if the real number is positive for every nonzero real column vector where is the transpose of . More generally, a Hermitian matrix (that is, a complex matrix equal to its conjugate transpose) is positive-definite if the real number is positive for every nonzero complex column vector where denotes the conjugate transpose of Positive semi-definite matrices are defined similarly, except that the scalars and are required to be positive or zero (that is, nonnegative).

Matrice creuse

Dans la discipline de l'analyse numérique des mathématiques, une matrice creuse est une matrice contenant beaucoup de zéros. Conceptuellement, les matrices creuses correspondent aux systèmes qui sont peu couplés. Si on considère une ligne de balles dont chacune est reliée à ses voisines directes par des élastiques, ce système serait représenté par une matrice creuse. Au contraire, si chaque balle de la ligne est reliée à toutes les autres balles, ce système serait représenté par une matrice dense.

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