Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach

Manthe U (2018)
CHEMICAL PHYSICS 515: 279-286.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
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. (C) 2018 Elsevier B.V. All rights reserved.
Erscheinungsjahr
2018
Zeitschriftentitel
CHEMICAL PHYSICS
Band
515
Seite(n)
279-286
ISSN
0301-0104
eISSN
1873-4421
Page URI
https://pub.uni-bielefeld.de/record/2933318

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Manthe U. Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS. 2018;515:279-286.
Manthe, U. (2018). Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS, 515, 279-286. doi:10.1016/j.chemphys.2018.05.004
Manthe, U. (2018). Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS 515, 279-286.
Manthe, U., 2018. Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS, 515, p 279-286.
U. Manthe, “Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach”, CHEMICAL PHYSICS, vol. 515, 2018, pp. 279-286.
Manthe, U.: Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS. 515, 279-286 (2018).
Manthe, Uwe. “Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach”. CHEMICAL PHYSICS 515 (2018): 279-286.