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Verfasst von:Mainali, Samrit [VerfasserIn]   i
 Gatti, Fabien [VerfasserIn]   i
 Iouchtchenko, Dmitri [VerfasserIn]   i
 Roy, Pierre-Nicholas [VerfasserIn]   i
 Meyer, Hans-Dieter [VerfasserIn]   i
Titel:Comparison of the multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) method and the density matrix renormalization group (DMRG) for ground state properties of linear rotor chains
Verf.angabe:Samrit Mainali, Fabien Gatti, Dmitri Iouchtchenko, Pierre-Nicholas Roy, and Hans-Dieter Meyer
E-Jahr:2021
Jahr:19 April 2021
Umfang:11 S.
Teil:volume:154
 year:2021
 number:17
 elocationid:174106
 pages:1-11
 extent:11
Fussnoten:Gesehen am 18.10.2021
Titel Quelle:Enthalten in: The journal of chemical physics
Ort Quelle:Melville, NY : American Institute of Physics, 1933
Jahr Quelle:2021
Band/Heft Quelle:154(2021), 17, Artikel-ID 174106, Seite 1-11
ISSN Quelle:1089-7690
Abstract:We demonstrate the applicability of the Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) method to the problem of computing ground states of one-dimensional chains of linear rotors with dipolar interactions. Specifically, we successfully obtain energies, entanglement entropies, and orientational correlations that are in agreement with the Density Matrix Renormalization Group (DMRG), which has been previously used for this system. We find that the entropies calculated by ML-MCTDH for larger system sizes contain nonmonotonicity, as expected in the vicinity of a second-order quantum phase transition between ordered and disordered rotor states. We observe that this effect remains when all couplings besides nearest-neighbor are omitted from the Hamiltonian, which suggests that it is not sensitive to the rate of decay of the interactions. In contrast to DMRG, which is tailored to the one-dimensional case, ML-MCTDH (as implemented in the Heidelberg MCTDH package) requires more computational time and memory, although the requirements are still within reach of commodity hardware. The numerical convergence and computational demand of two practical implementations of ML-MCTDH and DMRG are presented in detail for various combinations of system parameters.
DOI:doi:10.1063/5.0047090
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 ; Verlag: https://doi.org/10.1063/5.0047090
 Volltext: https://aip.scitation.org/doi/10.1063/5.0047090
 DOI: https://doi.org/10.1063/5.0047090
Datenträger:Online-Ressource
Sprache:eng
K10plus-PPN:1774381990
Verknüpfungen:→ Zeitschrift

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