A novel extremely localized molecular orbitals based technique for the one-electron density matrix computation

Alessandro Genoni, Michela Ghitti, Stefano Pieraccini, Maurizio Sironi

Research output: Contribution to journalArticlepeer-review

Abstract

The 'nearsightedness' of electronic structure is an underlying principle in many of the linear scaling methods recently developed to study large systems. Among them, there are strategies based on the transfer of orbitals strictly localized on molecular fragments, such as the extremely localized molecular orbitals (ELMOs). Unfortunately, due to the non-orthogonal nature of these orbitals, the density matrix calculation is computationally demanding, so preventing a straightforward application to very large molecules. In this Letter, we show how this problem can be overcome by a proper application of the 'Divide and Conquer' strategy to the ELMO approach.

Original languageEnglish
Pages (from-to)256-260
Number of pages5
JournalChemical Physics Letters
Volume415
Issue number4-6
DOIs
Publication statusPublished - Nov 11 2005

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Fingerprint Dive into the research topics of 'A novel extremely localized molecular orbitals based technique for the one-electron density matrix computation'. Together they form a unique fingerprint.

Cite this