Stochastic Vector Techniques in Ground-State Electronic Structure

Roi Baer, Daniel Neuhauser, Eran Rabani

Research output: Contribution to journalReview articlepeer-review

10 Scopus citations

Abstract

We review a suite of stochastic vector computational approaches for studying the electronic structure of extended condensed matter systems. These techniques help reduce algorithmic complexity, facilitate efficient parallelization, simplify computational tasks, accelerate calculations, and diminish memory requirements. While their scope is vast, we limit our study to ground-state and finite temperature density functional theory (DFT) and second-order many-body perturbation theory. More advanced topics, such as quasiparticle (charge) and optical (neutral) excitations and higher-order processes, are covered elsewhere. We start by explaining how to use stochastic vectors in computations, characterizing the associated statistical errors. Next, we show how to estimate the electron density in DFT and discuss effective techniques to reduce statistical errors. Finally, we review the use of stochastic vectors for calculating correlation energies within the second-order Møller-Plesset perturbation theory and its finite temperature variational form. Example calculation results are presented and used to demonstrate the efficacy of the methods.

Original languageAmerican English
Pages (from-to)255-272
Number of pages18
JournalAnnual Review of Physical Chemistry
Volume73
DOIs
StatePublished - 2022

Bibliographical note

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Keywords

  • density functional theory
  • linear scaling
  • stochastic trace
  • stochastic vectors

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