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Russian Physics Journal

Integral equations for particle density matrices

Dmitri M Gitman, A. E. Arinshtein

Published Aug 1, 1968• 0 citations
Publisher
DOI
10.1007/bf01106040

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The binary collision expansion for the density matrix of a system of NNN particles with pair interaction was derived by Huang, Lee, and Yang by expansion in the interaction and subsequent summation over terms represented by certain classes of diagrams. A simpler derivation has been obtained by the use of the $\frac{N(N\ensuremath{-}1)}{2}$ integral equations which relate the density matrix of the system to the density matrices of systems in which only one pair of particles interacts. Successive substitution of the integral equations into each other yields an expansion which by a trivial additional step becomes the binary collision expansion. Our derivation shows also that the binary collision expansion is the Laplace inverse of the coordinate representation of the expansion in terms of scattering operators.
The variational equations of motion of the multi-configuration time-dependent Hartree (MCTDH) approach contain the inverse of reduced density matrices which are typically ill-conditioned and therefore lead to small stepsizes for numerical time integration. This problem is usually dealt with via regularization of the density matrices, which works well in many cases but still calls for systematic improvement schemes. Recently this problem, its implications and possible solutions have become the subject of increased interest. Notably, a projector splitting integrator for the MCTDH approach that does not require the inversion of reduced density matrices has been proposed [C. Lubich, Appl. Math. Res. Express 2015, 311]. Here, we present the first implementation of this integration scheme. Results for low-dimensional benchmark systems are presented, and the case of initially unoccupied single-particle functions is discussed.