Computation of the von Neumann entropy of large matrices via trace estimators and rational Krylov methods

DOI10.1007/S00211-023-01368-6arXiv2212.09642MaRDI QIDQ6153360FDOQ6153360

Authors: Michele Benzi, Michele Rinelli, Igor Simunec 

Publication date: 19 March 2024

Published in: Numerische Mathematik (Search for Journal in Brave)

Abstract: We consider the problem of approximating the von Neumann entropy of a large, sparse, symmetric positive semidefinite matrix $A$, defined as $operatornametr(f(A))$ where $f(x)=-xlogx$. After establishing some useful properties of this matrix function, we consider the use of both polynomial and rational Krylov subspace algorithms within two types of approximations methods, namely, randomized trace estimators and probing techniques based on graph colorings. We develop error bounds and heuristics which are employed in the implementation of the algorithms. Numerical experiments on density matrices of different types of networks illustrate the performance of the methods.

Full work available at URL: https://arxiv.org/abs/2212.09642

Mathematics Subject Classification ID

Matrix exponential and similar functions of matrices (15A16) Numerical computation of matrix exponential and similar matrix functions (65F60)

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Cited In (1)

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