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Verfasst von:Wang, Haobin [VerfasserIn]   i
 Meyer, Hans-Dieter [VerfasserIn]   i
Titel:Importance of appropriately regularizing the ML-MCTDH equations of motion
Verf.angabe:Haobin Wang and Hans-Dieter Meyer
E-Jahr:2021
Jahr:February 23, 2021
Umfang:11 S.
Teil:volume:125
 year:2021
 number:15
 pages:3077-3087
 extent:11
Fussnoten:Gesehen am 29.06.2021
Titel Quelle:Enthalten in: The journal of physical chemistry <Washington, DC> / A
Ort Quelle:Washington, DC : Soc., 1997
Jahr Quelle:2021
Band/Heft Quelle:125(2021), 15, Seite 3077-3087
ISSN Quelle:1520-5215
Abstract:The multiconfiguration time-dependent Hartree (MCTDH) method and its generalization, the multilayer MCTDH (ML-MCTDH), result in equations of motion (EOMs) that are singular when there are virtual orbitals—the unoccupied single-particle functions—in the wave function expansion. For decades this singularity had been numerically removed by regularizing the reduced density matrix. In this Perspective we discuss our recent proposal to regularize the coefficient tensor instead, which has significant impact on both the efficiency and correctness of the EOMs in MCTDH and ML-MCTDH for challenging problems. We further demonstrate that when the system becomes large such that it is necessary to use ML-MCTDH with many layers, it is much more important to employ this new regularization scheme. We illustrate this point by studying a spin-boson model with a large bath that contains up to 100000 modes. We show that even in the weak coupling regime the new regularization scheme is required to quickly rotate the virtual orbitals into the correct directions in Hilbert space. We argue that this situation can be common for applying a time-dependent tensor network approach to any large enough system.
DOI:doi:10.1021/acs.jpca.0c11221
URL:Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.

Volltext: https://doi.org/10.1021/acs.jpca.0c11221
 DOI: https://doi.org/10.1021/acs.jpca.0c11221
Datenträger:Online-Ressource
Sprache:eng
K10plus-PPN:1761486357
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