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Variational determination of the two-particle reduced density matrix on the GPU

Ward Poelmans, Brecht Verstichel, Dimitri Van Neck, Patrick Bultinck

Published Jan 1, 2013• 0 citations
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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.