A fragmentation approach to quantum calculation of large molecular systems

Ye Mei, Xiao He, Changge Ji, Dawei Zhang, John Z.H. Zhang

Research output: Contribution to journalArticle

Abstract

Fragmentation method has opened a new door for the development of quantum mechanical methods and their applications to large molecules. In the past decade, we have evidenced much progress in this field, and this development is believed to be continued in the future. This article provides a brief overview on the recent development of fragmentation-based methods for electron structure calculation of large molecular systems, with highlight on contribution by researchers from China in this field.

Original languageEnglish (US)
Pages (from-to)1058-1064
Number of pages7
JournalProgress in Chemistry
Volume24
Issue number6
StatePublished - Jun 2012

Keywords

  • Conjugate caps
  • Electron density
  • Electrostatic embedding
  • Fragment energies
  • Molecular caps
  • Molecular fragment

ASJC Scopus subject areas

  • Chemistry(all)

Fingerprint Dive into the research topics of 'A fragmentation approach to quantum calculation of large molecular systems'. Together they form a unique fingerprint.

  • Cite this