@article{616e3ff99355488eac9f67d65797433d,
title = "Simple Hamiltonians which exhibit drastic failures by variational determination of the two-particle reduced density matrix with some well known N -representability conditions",
abstract = "Calculations on small molecular systems indicate that the variational approach employing the two-particle reduced density matrix (2-RDM) as the basic unknown and applying the P, Q, G, T1, and T2 representability conditions provides an accuracy that is competitive with the best standard ab initio methods of quantum chemistry. However, in this paper we consider a simple class of Hamiltonians for which an exact ground state wave function can be written as a single Slater determinant and yet the same 2-RDM approach gives a drastically nonrepresentable result. This shows the need for stronger representability conditions than the mentioned ones.",
author = "Maho Nakata and Braams, {Bastiaan J.} and Mituhiro Fukuda and Percus, {Jerome K.} and Makoto Yamashita and Zhengji Zhao",
note = "Funding Information: One of the authors (M.N.) was supported by the Japan Science and Technology Agency (JST). Another two authors (M.N. and M.F.) were also partially supported by fellowships from the Japan Society for the Promotion of Science (JSPS). Other three authors (M.N, M.F., and M.Y.) were also partially supported by Grants-in-Aid for Scientific Research from the Japanese Ministry of Education, Culture, Sports, Science and Technology. One of the authors (B.J.B.) was supported by the National Science Foundation (NSF) Grant No. CH3-0431998, another author (J.K.P.) by the Department of Energy (DOE) Grant No. DE-FG02-02ER15292, and other author (Z.Z.) by DOE Grant No. DE-AC02-05CH11231.",
year = "2006",
doi = "10.1063/1.2406073",
language = "English (US)",
volume = "125",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "24",
}