Density-matrix electronic-structure method with linear system-size scaling

X. P. Li, R. W. Nunes, David Vanderbilt

Research output: Contribution to journalArticlepeer-review

668 Scopus citations


We introduce a method for the solution of the electronic-structure problem in the independent-electron approximation. The method is based upon a variational solution for the density matrix, which is truncated to zero beyond a real-space radius Rc, and becomes exact as Rc→. Most importantly, the computer time scales only linearly with system size. The method is tested in the context of tight-binding models in one and three dimensions.

Original languageEnglish (US)
Pages (from-to)10891-10894
Number of pages4
JournalPhysical Review B
Issue number16
StatePublished - 1993

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics


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