On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions

Manthe U, Weike T (2017)
JOURNAL OF CHEMICAL PHYSICS 146(6): 064117.

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A multi-layer multi-configurational time-dependent Hartree (MCTDH) approach using a second quantization representation (SQR) based on optimized time-dependent orbitals is introduced. The approach combines elements of the multi-layer MCTDH-SQR approach of Wang and Thoss, which employs a preselected time-independent orbital basis, and the MCTDH for bosons and multi-configuration time-dependent Hartree-Fock approaches, which do not use multi-layering but employ time-dependent orbital bases. In contrast to existing MCTDH-type approaches, the results of the present approach for a given number of configurations are not invariant with respect to unitary transformations of the time-dependent orbital basis. Thus a natural orbital representation is chosen to achieve fast convergence with respect to the number of configurations employed. Equations of motion for the present ansatz, called (multi-layer) MCTDH in optimized second quantization representation, are derived. Furthermore, a scheme for the calculation of optimized unoccupied single-particle functions is given which can be used to avoid singularities in the equations of motion. Published by AIP Publishing.
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Manthe U, Weike T. On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS. 2017;146(6): 064117.
Manthe, U., & Weike, T. (2017). On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS, 146(6), 064117. doi:10.1063/1.4975662
Manthe, U., and Weike, T. (2017). On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS 146:064117.
Manthe, U., & Weike, T., 2017. On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS, 146(6): 064117.
U. Manthe and T. Weike, “On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions”, JOURNAL OF CHEMICAL PHYSICS, vol. 146, 2017, : 064117.
Manthe, U., Weike, T.: On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS. 146, : 064117 (2017).
Manthe, Uwe, and Weike, Thomas. “On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions”. JOURNAL OF CHEMICAL PHYSICS 146.6 (2017): 064117.
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