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- W2118115288 abstract "A numerical integrator is proposed for solving the multiconfiguration time-dependent Hartree (MCTDH) equations of motion, which are widely used in computations of molecular quantum dynamics. In contrast to existing integrators, the proposed algorithm does not require inverses of ill-conditioned density matrices and obviates the need for their regularization, allowing for large stepsizes also in the case of near-singular density matrices. The nonlinear MCTDH equations are split into a chain of linear differential equations that can all be efficiently solved by Lanczos approximations to the action of Hermitian-matrix exponentials, alternating with orthogonal matrix decompositions. The integrator is an extension to the Tucker tensor format of recently proposed projector-splitting integrators for the dynamical low-rank approximation by matrices and tensor trains (or matrix product states). The integrator is time-reversible and preserves both the norm and the total energy." @default.
- W2118115288 created "2016-06-24" @default.
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- W2118115288 date "2015-01-01" @default.
- W2118115288 modified "2023-09-23" @default.
- W2118115288 title "Time Integration in the Multiconfiguration Time-Dependent Hartree Method of Molecular Quantum Dynamics" @default.
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- W2118115288 doi "https://doi.org/10.1093/amrx/abv006" @default.
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