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- W2802967110 endingPage "286" @default.
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- W2802967110 abstract "The multi-configurational time-dependent Hartree (MCTDH) approach and its multi layer-extension facilitate accurate high-dimensional quantum dynamics simulations. Its numerical efficiency results from the use of optimized basis sets consisting of self-adapting time-dependent single-particle functions (SPFs). While the propagation of occupied SPFs is determined by the MCTDH equations of motion derived from the Dirac-Frenkel variational principle, optimal choices for the unoccupied SPFs can not be obtained from a time-local variational principle. Equations defining optimal unoccupied SPFs have recently been derived by analyzing the time-dependence of the single-particle density matrices up to second order. However, this work has been restricted to analytical derivations and a simple numerical test. The present article continues this research and presents numerically efficient schemes for the calculation of optimal and approximately optimal unoccupied SPFs." @default.
- W2802967110 created "2018-05-17" @default.
- W2802967110 creator A5058852598 @default.
- W2802967110 date "2018-11-01" @default.
- W2802967110 modified "2023-10-16" @default.
- W2802967110 title "Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach" @default.
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- W2802967110 doi "https://doi.org/10.1016/j.chemphys.2018.05.004" @default.
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