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 |
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Keywords
- Bader analysis
- CRITIC2
- plane waves
- pseudo-potential
- quantum espresso
- source function
ASJC Scopus subject areas
- Chemistry(all)
- Computational Mathematics
Cite this
Source function and plane waves : Toward complete bader analysis. / Tantardini, Christian; Ceresoli, Davide; Benassi, Enrico.
In: Journal of Computational Chemistry, Vol. 37, No. 23, 05.09.2016, p. 2133-2139.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Source function and plane waves
T2 - Toward complete bader analysis
AU - Tantardini, Christian
AU - Ceresoli, Davide
AU - Benassi, Enrico
PY - 2016/9/5
Y1 - 2016/9/5
N2 - 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.
AB - 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.
KW - Bader analysis
KW - CRITIC2
KW - plane waves
KW - pseudo-potential
KW - quantum espresso
KW - source function
UR - http://www.scopus.com/inward/record.url?scp=84979209199&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84979209199&partnerID=8YFLogxK
U2 - 10.1002/jcc.24433
DO - 10.1002/jcc.24433
M3 - Article
VL - 37
SP - 2133
EP - 2139
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 23
ER -