1978/09/04 by Yuki Kurashige, 晃 野原, 夏夫 湯川 +2
Chemistry · Mathematics · Physics and Astronomy · #Advanced NMR Techniques and Applications #Ansatz #Computer science #Density matrix #Geology #Hartree #Hilbert space #Mathematical analysis #Mathematics #Physics #Quantum #Quantum many-body systems #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Tangent space #physics.chem-ph #quant-ph
paper · pdf · doi:10.1063/1.5051498
published in Tetsu-to-Hagane 64(11), 194114 (The Iron and Steel Institute of Japan) · 9 pages, 1figure
openalex publication_date 1978/09/04 · openalex created_date 2016/06/24 · arxiv created 2018/11/08 · arxiv updated 2018/11/26 · openalex updated_date 2026/07/28
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.