%0 Journal Article %1 noKey %A Hirata, So %A Grabowski, Ireneusz %D 2014 %I Springer Berlin Heidelberg %J Theoretical Chemistry Accounts %K chemistry cluster configuration consistent correlation coupled electron interaction quantum size theory unread variational %N 3 %P 1-9 %R 10.1007/s00214-013-1440-y %T On the mutual exclusion of variationality and size consistency %U http://dx.doi.org/10.1007/s00214-013-1440-y %V 133 %X Why do variational electron-correlation methods such as truncated configuration-interaction methods tend to be non-size-consistent (non-size-extensive)? Why are size-consistent (size-extensive) methods such as Møller–Plesset perturbation and coupled-cluster methods non-variational? We conjecture that the variational and size-consistent properties are mutually exclusive in an ab initio electron-correlation method (which thus excludes the Hartree–Fock and density-functional methods). We analyze some key examples that support the truth of this conjecture.

@article{noKey, abstract = {Why do variational electron-correlation methods such as truncated configuration-interaction methods tend to be non-size-consistent (non-size-extensive)? Why are size-consistent (size-extensive) methods such as Møller–Plesset perturbation and coupled-cluster methods non-variational? We conjecture that the variational and size-consistent properties are mutually exclusive in an ab initio electron-correlation method (which thus excludes the Hartree–Fock and density-functional methods). We analyze some key examples that support the truth of this conjecture.}, added-at = {2014-02-28T16:47:39.000+0100}, author = {Hirata, So and Grabowski, Ireneusz}, biburl = {https://www.bibsonomy.org/bibtex/25af5c0363ed204a5827d65355f3d1e5c/drmatusek}, doi = {10.1007/s00214-013-1440-y}, interhash = {c218dcdae7446fef0d34b222d18e15b0}, intrahash = {5af5c0363ed204a5827d65355f3d1e5c}, issn = {1432-881X}, journal = {Theoretical Chemistry Accounts}, keywords = {chemistry cluster configuration consistent correlation coupled electron interaction quantum size theory unread variational}, language = {English}, month = mar, number = 3, pages = {1-9}, publisher = {Springer Berlin Heidelberg}, timestamp = {2014-02-28T16:47:39.000+0100}, title = {On the mutual exclusion of variationality and size consistency}, url = {http://dx.doi.org/10.1007/s00214-013-1440-y}, volume = 133, year = 2014 }