Frozen density embedding with non-integer subsystems’ particle numbers

Data di pubblicazione: 21 Mar 2014

RivistaFonte dati: ARCHIVIO

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.

Editore
American Institute of Physics
Fonte
The Journal of chemical physics
ID archivio
5a357b085b902eb8b8f779b93eee02c6
Riferimenti
Volume: 140 Issue: 11 Pages: 114101