The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling

Weike T, Manthe U (2022)
Chemical Physics 555: 111413.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
Download
Es wurden keine Dateien hochgeladen. Nur Publikationsnachweis!
Abstract / Bemerkung
The recently introduced multi-layer (ML) multi-configurational time-dependent Hartree (MCTDH) in optimized second quantization representation (oSQR) approach combines the use of an optimized time-dependent orbital basis and the multi-layer MCTDH tensor contraction scheme to efficiently describe the quantum dynamics of system consisting of identical particles. Extending the original work on the subject, which studied propagation in real and imaginary time for Hamiltonians with flexible and fixed particle numbers, here the representation of thermal ensembles and the calculation of thermally averaged observables within the ML-MCTDH-oSQR is investigated. Different statistal sampling schemes for fixed and flexible particle numbers are introduced and analyzed. Numerical calculations studying a Hubbard model are used to illustrate the properties of the different schemes.
Stichworte
MCTDH; Mean-field; Quantum dynamics; Statistical sampling; Thermal; Second quantization; Wave packet dynamics; Indistinguishable particles; Tensor contraction; Molecular quantum dynamics; Time-dependent
Erscheinungsjahr
2022
Zeitschriftentitel
Chemical Physics
Band
555
Art.-Nr.
111413
ISSN
0301-0104
eISSN
1873-4421
Page URI
https://pub.uni-bielefeld.de/record/2961620

Zitieren

Weike T, Manthe U. The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling. Chemical Physics . 2022;555: 111413.
Weike, T., & Manthe, U. (2022). The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling. Chemical Physics , 555, 111413. https://doi.org/10.1016/j.chemphys.2021.111413
Weike, T., and Manthe, U. (2022). The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling. Chemical Physics 555:111413.
Weike, T., & Manthe, U., 2022. The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling. Chemical Physics , 555: 111413.
T. Weike and U. Manthe, “The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling”, Chemical Physics , vol. 555, 2022, : 111413.
Weike, T., Manthe, U.: The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling. Chemical Physics . 555, : 111413 (2022).
Weike, Thomas, and Manthe, Uwe. “The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling”. Chemical Physics 555 (2022): 111413.

Export

Markieren/ Markierung löschen
Markierte Publikationen

Open Data PUB

Web of Science

Dieser Datensatz im Web of Science®

Suchen in

Google Scholar