The unified approach to density functional and molecular dynamics in real space

Roberto Car, M. Parrinello

Research output: Contribution to journalArticle

34 Scopus citations

Abstract

The lagrangean introduced in ref.[1] is modified with the introduction of an auxiliary field that represents the Hartree potential. While leading to the same results, the present version of the theory offers considerable practical and theoretical advantages. In particular, it provides the possibility of working entirely in real space, reducing the number of operations required. An interesting and potentially useful isomorphism of local density theory to a continuous spin lattice model is pointed out.

Original languageEnglish (US)
Pages (from-to)403-405
Number of pages3
JournalSolid State Communications
Volume62
Issue number6
DOIs
StatePublished - Jan 1 1987
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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