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Time integration of MCTDH and matrix product states Lubich, Christian
Description
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 step sizes 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.
Item Metadata
Title |
Time integration of MCTDH and matrix product states
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Creator | |
Publisher |
Banff International Research Station for Mathematical Innovation and Discovery
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Date Issued |
2016-01-25T09:31
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Description |
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 step sizes 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.
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Extent |
41 minutes
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Subject | |
Type | |
File Format |
video/mp4
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Language |
eng
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Notes |
Author affiliation: University of Tuebingen
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Series | |
Date Available |
2016-07-26
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Provider |
Vancouver : University of British Columbia Library
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Rights |
Attribution-NonCommercial-NoDerivatives 4.0 International
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DOI |
10.14288/1.0306930
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URI | |
Affiliation | |
Peer Review Status |
Unreviewed
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Scholarly Level |
Faculty
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Rights URI | |
Aggregated Source Repository |
DSpace
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Item Citations and Data
Rights
Attribution-NonCommercial-NoDerivatives 4.0 International