Determining the <i>N</i>-Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling.

ABSTRACT: The N-representability problem consists in determining whether, for a given p-body matrix, there exists at least one N-body density matrix from which the p-body matrix can be obtained by contraction, that is, if the given matrix is a p-body reduced density matrix (p-RDM). The knowledge of all necessary and sufficient conditions for a p-body matrix to be N-representable allows the constrained minimization of a many-body Hamiltonian expectation value with respect to the p-body density matrix and, thus, the determination of its exact ground state. However, the number of constraints that complete the N-representability conditions grows exponentially with system size, and hence, the procedure quickly becomes intractable for p

SUBMITTER: Massaccesi GE 

PROVIDER: S-EPMC11603619 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature