Source function and plane waves: Toward complete bader analysis

Christian Tantardini; Davide Ceresoli; Enrico Benassi

doi:10.1002/jcc.24433

Source function and plane waves: Toward complete bader analysis

J Comput Chem. 2016 Sep 5;37(23):2133-9. doi: 10.1002/jcc.24433. Epub 2016 Jul 1.

Authors

Christian Tantardini¹, Davide Ceresoli^{2

3

4}, Enrico Benassi^{1

5}

Affiliations

¹ REC-008, Novosibirsk State University, Pirogova 2, Novosibirsk, 630090, Russian Federation.
² Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), UdR di Milano 20133, Italy.
³ Center for Materials Crystallography, University of Aarhus, 8000, Denmark.
⁴ CNR-ISTM, Istituto di Scienze e Tecnologie Molecolari, via Golgi 19, Milan, 20133, Italy.
⁵ Scuola, Superiore Normale, Piazza dei Cavalieri 7, Pisa, 56126, Italy.

PMID: 27364862
DOI: 10.1002/jcc.24433

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. © 2016 Wiley Periodicals, Inc.

Keywords: Bader analysis; CRITIC2; plane waves; pseudo-potential; quantum espresso; source function.

Publication types

Research Support, Non-U.S. Gov't