The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation.
Weike T, Manthe U (2020)
The Journal of chemical physics 152(3): 34101.
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Abstract / Bemerkung
The multilayer multiconfigurational time-dependent Hartree (MCTDH) in optimized second quantization representation (oSQR) approach combines the tensor contraction scheme of the multilayer MCTDH approach with the use of an optimized time-dependent orbital basis. Extending the original work on the subject [U. Manthe and T. Weike, J. Chem. Phys. 146, 064117 (2017)], here MCTDH-oSQR propagation in imaginary time and properties related to particle number conservation are studied. Differences between the orbital equation of motion in real and imaginary time are highlighted and a new gauge operator, which facilitates efficient imaginary time propagation, is introduced. Studying Bose-Hubbard models, particle number conservation in MCTDH-oSQR calculations is investigated in detail. Interesting properties of the single-particle functions used in the multilayer MCTDH representation are identified. Based on these results, a tensor contraction scheme, which explicitly utilizes particle number conservation, is suggested.
Erscheinungsjahr
2020
Zeitschriftentitel
The Journal of chemical physics
Band
152
Ausgabe
3
Art.-Nr.
34101
ISSN
0021-9606
eISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2940375
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Weike T, Manthe U. The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation. The Journal of chemical physics. 2020;152(3): 34101.
Weike, T., & Manthe, U. (2020). The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation. The Journal of chemical physics, 152(3), 34101. doi:10.1063/1.5140984
Weike, Thomas, and Manthe, Uwe. 2020. “The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation.”. The Journal of chemical physics 152 (3): 34101.
Weike, T., and Manthe, U. (2020). The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation. The Journal of chemical physics 152:34101.
Weike, T., & Manthe, U., 2020. The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation. The Journal of chemical physics, 152(3): 34101.
T. Weike and U. Manthe, “The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation.”, The Journal of chemical physics, vol. 152, 2020, : 34101.
Weike, T., Manthe, U.: The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation. The Journal of chemical physics. 152, : 34101 (2020).
Weike, Thomas, and Manthe, Uwe. “The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation.”. The Journal of chemical physics 152.3 (2020): 34101.
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