Source function and plane waves: Toward complete bader analysis

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 language	English
Pages (from-to)	2133-2139
Number of pages	7
Journal	Journal of Computational Chemistry
Volume	37
Issue number	23
DOIs	https://doi.org/10.1002/jcc.24433
Publication status	Published - 5 Sep 2016
Externally published	Yes

Keywords

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

ASJC Scopus subject areas

Chemistry(all)
Computational Mathematics

Access to Document

10.1002/jcc.24433

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title = "Source function and plane waves: Toward complete bader analysis",

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.",

keywords = "Bader analysis, CRITIC2, plane waves, pseudo-potential, quantum espresso, source function",

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