A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrix

Abstract

The quantum many-body problem can be rephrased as a variational determination of the two-body reduced density matrix, subject to a set of N-representability constraints. The mathematical problem has the form of a semidefinite program. We adapt a standard primal-dual interior point algorithm in order to exploit the specific structure of the physical problem. In particular the matrix-vector product can be calculated very efficiently. We have applied the proposed algorithm to a pairing-type Hamiltonian and studied the computational aspects of the method. The standard N-representability conditions perform very well for this problem.