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The multi-layer multi-configurational time-dependent Hartree (MCTDH) inoptimized second quantization representation (oSQR) approach combines thetensor contraction scheme of the multi-layer MCTDH approach with the use of anoptimized time-dependent orbital basis. Extending the original work on thesubject [Manthe, Weike, J. Chem. Phys. 146, 064117 (2017)], here MCTDH-oSQRpropagation in imaginary time and properties related to particle numberconservation are studied. Difference between the orbital equation of motion inreal and imaginary time are highlighted and a new gauge operator whichfacilitates efficient imaginary time propagation is introduced. StudyingBose-Hubbard models, particle number conservation in MCTDH-oSQR calculations isinvestigated in detail. Interesting properties of the single-particle functionsused in the multi-layer MCTDH representation are identified. Based on theseresults, a tensor contraction scheme which explicitly utilizes particle numberconservation is suggested.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

The multi-configurational time-dependent Hartree approach in optimized  second quantization: imaginary time propagation and particle number  conservation