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 | |
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