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Type: 
Journal
Description: 
We extend the frozen density embedding theory to non-integer subsystems’ particles numbers. Different features of this formulation are discussed, with special concern for approximate embedding calculations. In particular, we highlight the relation between the non-integer particle-number partition scheme and the resulting embedding errors. Finally, we provide a discussion of the implications of the present theory for the derivative discontinuity issue and the calculation of chemical reactivity descriptors.
Publisher: 
AIP
Publication date: 
21 Mar 2014
Authors: 

Eduardo Fabiano, Savio Laricchia, Fabio Della Sala

Biblio References: 
Volume: 140 Issue: 11 Pages: 114101
Origin: 
The Journal of chemical physics