Density Matrix Perturbation Theory

Details Density Matrix Perturbation Theory Density Matrix Perturbation Theory

2003-11-26

arxiv.org/abs/cond-mat/0311591v2

Physics

Condensed Matter

Materials Science

4 pages, 2 figures

Scientific paper

10.1103/PhysRevLett.92.193001

An expansion method for perturbation of the zero temperature grand canonical density matrix is introduced. The method achieves quadratically convergent recursions that yield the response of the zero temperature density matrix upon variation of the Hamiltonian. The technique allows treatment of embedded quantum subsystems with a computational cost scaling linearly with the size of the perturbed region, O(N_pert.), and as O(1) with the total system size. It also allows direct computation of the density matrix response functions to any order with linear scaling effort. Energy expressions to 4th order based on only first and second order density matrix response are given.

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