Matrix product state formulation of the multiconfiguration time-dependent Hartree theory.

J Chem Phys

Department of Chemistry, Graduate School of Science, Kyoto University, Kitashirakawa Oiwake-cho, Sakyo-ku Kyoto 606-8502, Japan.

Published: November 2018

A matrix product state formulation of the multiconfiguration time-dependent Hartree (MPS-MCTDH) theory is presented. The Hilbert space that is spanned by the direct products of the phonon degree of freedoms, which is linearly parameterized in the MCTDH ansatz and thus results in an exponential increase in the computational cost, is parametrized by the MPS form. Equations of motion based on the Dirac-Frenkel time-dependent variational principle is derived by using the tangent space projection and the projector-splitting technique for the MPS, which have been recently developed. The mean-field operators, which appear in the equation of motion of the MCTDH single particle functions, are written in terms of the MPS form and efficiently evaluated by a sweep algorithm that is similar to the density-matrix renormalized group sweep. The efficiency and convergence of the MPS approximation to the MCTDH are demonstrated by quantum dynamics simulations of extended excitonic molecular systems.

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Source
http://dx.doi.org/10.1063/1.5051498DOI Listing

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