Synergy between pair coupled cluster doubles and pair density functional theory
dc.citation.firstpage | 44109 | en_US |
dc.citation.journalTitle | The Journal of Chemical Physics | en_US |
dc.citation.volumeNumber | 142 | en_US |
dc.contributor.author | Garza, Alejandro J. | en_US |
dc.contributor.author | Bulik, Ireneusz W. | en_US |
dc.contributor.author | Henderson, Thomas M. | en_US |
dc.contributor.author | Scuseria, Gustavo E. | en_US |
dc.date.accessioned | 2015-02-27T21:50:06Z | en_US |
dc.date.available | 2015-02-27T21:50:06Z | en_US |
dc.date.issued | 2015 | en_US |
dc.description.abstract | Pair coupled cluster doubles (pCCD) has been recently studied as a method capable of accounting for static correlation with low polynomial cost. We present three combinations of pCCD with Kohn–Sham functionals of the density and on-top pair density (the probability of finding two electrons on top of each other) to add dynamic correlation to pCCD without double counting. With a negligible increase in computational cost, these pCCD+DFT blends greatly improve upon pCCD in the description of typical problems where static and dynamic correlations are both important. We argue that—as a black-box method with low scaling, size-extensivity, size-consistency, and a simple quasidiagonal two-particle density matrix—pCCD is an excellent match for pair density functionals in this type of fusion of multireference wavefunctions with DFT. | en_US |
dc.identifier.citation | Garza, Alejandro J., Bulik, Ireneusz W., Henderson, Thomas M., et al.. "Synergy between pair coupled cluster doubles and pair density functional theory." <i>The Journal of Chemical Physics,</i> 142, (2015) AIP Publishing: 44109. http://dx.doi.org/10.1063/1.4906607. | en_US |
dc.identifier.doi | http://dx.doi.org/10.1063/1.4906607 | en_US |
dc.identifier.uri | https://hdl.handle.net/1911/79046 | en_US |
dc.language.iso | eng | en_US |
dc.publisher | AIP Publishing | en_US |
dc.rights | This is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by AIP Publishing LLC. | en_US |
dc.title | Synergy between pair coupled cluster doubles and pair density functional theory | en_US |
dc.type | Journal article | en_US |
dc.type.dcmi | Text | en_US |
dc.type.publication | post-print | en_US |
Files
Original bundle
1 - 1 of 1