Journal article

An Aufbau Ansatz for geminal functional theory


Authors list: Rinderspacher, BC; Schreiner, PR

Publication year: 2005

Pages: 214104-1-214104-6

Journal: The Journal of Chemical Physics

Volume number: 123

Issue number: 21

ISSN: 0021-9606

DOI Link: https://doi.org/10.1063/1.2133732

Publisher: American Institute of Physics


Abstract: 
We generalize antisymmetric geminal products to more than just one generating geminal using an Aufbau Ansatz similar to the Hartree-Fock theory. Investigation of Li-, Be, B+, LiH, BeH+, and He-2 shows a very high recovery of electron-correlation energy using this Aufbau Ansatz. The method is inherently multideterminantal and insensitive to symmetry problems. The computational complexity is en par with configuration interaction of singles and doubles.



Citation Styles

Harvard Citation style: Rinderspacher, B. and Schreiner, P. (2005) An Aufbau Ansatz for geminal functional theory, The Journal of Chemical Physics, 123(21), pp. 214104-1-214104-6. https://doi.org/10.1063/1.2133732

APA Citation style: Rinderspacher, B., & Schreiner, P. (2005). An Aufbau Ansatz for geminal functional theory. The Journal of Chemical Physics. 123(21), 214104-1-214104-6. https://doi.org/10.1063/1.2133732


Last updated on 2025-21-05 at 15:22