Fast randomized iteration: Diffusion Monte Carlo through the lens of numerical linear algebra

Lek Heng Lim, Jonathan Weare

Research output: Contribution to journalReview articlepeer-review

Abstract

We review the basic outline of the highly successful diffusion Monte Carlo technique commonly used in contexts ranging from electronic structure calculations to rare event simulation and data assimilation, and propose a new class of randomized iterative algorithms based on similar principles to address a variety of common tasks in numerical linear algebra. From the point of view of numerical linear algebra, the main novelty of the fast randomized iteration schemes described in this article is that they have dramatically reduced operations and storage cost per iteration (as low as constant under appropriate conditions) and are rather versatile: we will show how they apply to the solution of linear systems, eigenvalue problems, and matrix exponentiation, in dimensions far beyond the present limits of numerical linear algebra. While traditional iterative methods in numerical linear algebra were created in part to deal with instances where a matrix (of size O(n2)) is too big to store, the algorithms that we propose are effective even in instances where the solution vector itself (of size O(n)) may be too big to store or manipulate. In fact, our work is motivated by recent diffusion Monte Carlo based quantum Monte Carlo schemes that have been applied to matrices as large as 10108 x 10108. We provide basic convergence results, discuss the dependence of these results on the dimension of the system, and demonstrate dramatic cost savings on a range of test problems.

Original languageEnglish (US)
Pages (from-to)547-587
Number of pages41
JournalSIAM Review
Volume59
Issue number3
DOIs
StatePublished - 2017

Keywords

  • Diffusion Monte Carlo
  • Dimension reduction
  • Eigenvalue problem
  • Matrix exponentiation
  • Quantum Monte Carlo
  • Randomized algorithm

ASJC Scopus subject areas

  • Theoretical Computer Science
  • Computational Mathematics
  • Applied Mathematics

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