TY - JOUR

T1 - Invertibility of the retarted response functions for initial mixed states

T2 - application to one-body reduced density matrix functional theory.

AU - Giesbertz, K.J.H.

PY - 2016/2/1

Y1 - 2016/2/1

N2 - Recently, I have derived conditions to characterise the kernel of the retarded response function, under the assumption that the initial state is a ground state. In this paper, I demonstrate its generalisation to mixed states (ensembles). To make the proof work, the weights in the ensemble need to be decreasing for increasing energies of the pure states from which the mixed state is constructed. The resulting conditions are not easy to verify, but under the additional assumptions that the ensemble weights are directly related to the energies and that the full spectrum of the Hamiltonian participates in the ensemble, it is shown that potentials only belong to the kernel of the retarded response function if they commute with the initial Hamiltonian. These additional assumptions are valid for thermodynamic ensembles, which makes this result physically relevant. The conditions on the potentials for the thermodynamic ensembles are much stronger than in the pure state (zero temperature) case, leading to a much less involved kernel when the conditions are applied to the retarded one-body reduced density matrix response function.

AB - Recently, I have derived conditions to characterise the kernel of the retarded response function, under the assumption that the initial state is a ground state. In this paper, I demonstrate its generalisation to mixed states (ensembles). To make the proof work, the weights in the ensemble need to be decreasing for increasing energies of the pure states from which the mixed state is constructed. The resulting conditions are not easy to verify, but under the additional assumptions that the ensemble weights are directly related to the energies and that the full spectrum of the Hamiltonian participates in the ensemble, it is shown that potentials only belong to the kernel of the retarded response function if they commute with the initial Hamiltonian. These additional assumptions are valid for thermodynamic ensembles, which makes this result physically relevant. The conditions on the potentials for the thermodynamic ensembles are much stronger than in the pure state (zero temperature) case, leading to a much less involved kernel when the conditions are applied to the retarded one-body reduced density matrix response function.

U2 - 10.1080/00268976.2016.1141253

DO - 10.1080/00268976.2016.1141253

M3 - Article

VL - 114

SP - 1128

EP - 1143

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 7-8

ER -