@article{f6f4d793f341483d98f9180188d15008,
title = "On the mutual exclusion of variationality and size consistency",
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 M{\o}ller- Plesset perturbation and coupled-cluster methods nonvariational? We conjecture that the variational and sizeconsistent 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.",
keywords = "Configuration-interaction theory, Coupled-cluster theory, Diagrams, Electron correlation, M{\o}ller-plesset perturbation theory, Size consistency, Size extensivity, Variational principle",
author = "So Hirata and Ireneusz Grabowski",
note = "Funding Information: We thank the anonymous reviewers and colleagues who read our manuscript and challenged the conjecture with many incisive questions, which became the basis of the Appendix. We are particularly indebted to Dr. David Ceperley for pointing out some of our misconceptions about QMC. The opinions expressed in this article are those of the authors alone and not necessarily shared by these colleagues. S.H. thanks Nicolaus Copernicus University for the financial support for his visit at its Institute of Physics in Toru{\'n}, where this work has been performed. S.H. is also supported by the US Department of Energy, Office of Science, Basic Energy Sciences under award number DE-FG02-11ER16211. I.G. is supported by Polish Committee for Scientific Research MNiSW under Grant No. N N204 560839. S.H. is a Camille Dreyfus Teacher-Scholar and a Scialog Fellow of the Research Corporation for Science Advancement.",
year = "2014",
month = mar,
doi = "10.1007/s00214-013-1440-y",
language = "English (US)",
volume = "133",
pages = "1--9",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer New York",
number = "3",
}