Source function and plane waves: Toward complete bader analysis

Christian Tantardini, Davide Ceresoli, Enrico Benassi

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

The source function (SF) is a topological descriptor that was introduced and developed by C. Gatti and R.W. Bader in 1998. The SF describes the contribution of each atom to the total electron density at a given point. To date, this descriptor has only been calculable from electron densities generated by all-electron (AE) methods for the investigation of single molecules or periodic systems. This study broadens the accessibility of the SF, offering its calculation from electron densities generated by plane wave (PW) methods. The new algorithm has been implemented in the open source code, CRITIC2. Our novel approach has been validated on a series of test systems, comparing the results obtained at PW level with those previously obtained through AE methods.

Original languageEnglish
Pages (from-to)2133-2139
Number of pages7
JournalJournal of Computational Chemistry
Volume37
Issue number23
DOIs
Publication statusPublished - 5 Sep 2016
Externally publishedYes

Keywords

  • Bader analysis
  • CRITIC2
  • plane waves
  • pseudo-potential
  • quantum espresso
  • source function

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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