Density matrix dynamics in twin-formulation: An efficient methodology based on tensor-train representation of reduced equations of motion

J Chem Phys. 2019 Jun 21;150(23):234102. doi: 10.1063/1.5099416.

Abstract

The twin-formulation of quantum statistical mechanics is employed to describe a new methodology for the solution of the equations of motion of the reduced density matrix in their hierarchical formulation. It is shown that the introduction of tilde operators and of their algebra in the dual space greatly simplifies the application of numerical techniques for the propagation of the density matrix. The application of tensor-train representation of a vector to solve complex quantum dynamical problems within the framework of the twin-formulation is discussed. Next, applications of the hierarchical equations of motion to a dissipative polaron model are presented showing the validity and accuracy of the new approach.