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:
American Institute of Physics
Publication date:
21 Mar 2014
Biblio References:
Volume: 140 Issue: 11 Pages: 114101
Origin:
The Journal of chemical physics