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Updated: Dec 30, 2025

Generation and Coherent Control of Pulsed Quantum Frequency Combs
Published on: June 8, 2018
The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time
1Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstr. 25, D-33615 Bielefeld, Germany.
Abstract:
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.
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