Purification of the first-order density matrix using steepest descent and Newton-Raphson methods

Ramiro Pino, Gustavo E. Scuseria

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

We propose a powerful approach to purification of the first-order density matrix based on minimizing the trace of a fourth-order polynomial, representing a deviation from idempotency. Two variants of this strategy are discussed. The first, based on a steepest descent minimization is robust and efficient, especially when the trial density matrix is far from idempotency. The second, using a Newton-Raphson technique, is quadratically convergent if the trial matrix is nearly idempotent. A steepest descent method with a switch to McWeeny's purification method is found to have a lower computational cost and wider range of convergence than McWeeny's scheme alone.

Original languageEnglish (US)
Pages (from-to)117-122
Number of pages6
JournalChemical Physics Letters
Volume360
Issue number1-2
DOIs
StatePublished - Jul 3 2002

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Purification of the first-order density matrix using steepest descent and Newton-Raphson methods'. Together they form a unique fingerprint.

Cite this