Solving the single layer multiconfiguration time-dependent Hartree-Fock equation in second quantization representation based on a decomposition of the overall fock space

摘要

Very recently, the multilayer multiconfiguration time-dependent Hartree (MCTDH) method based on a decomposition of the overall Fock space in second quantization representation was proposed [Wang H, Thoss M, J Chem Phys 131:024114, 2009], and they have presented demonstrative numerical example on vibrationally coupled electron transport. Followed by the thinking, the strategies of the implement of the theory to deal with multielectron dynamics with consideration coulomb interaction were discussed in detail. Some demonstrative calculations have been carried out by using the single layer MCTDHF method. The influences of the different choice way of initial condition, such as the species of basis function, the type of decomposition of the full Fock space, the choice of the spin orbitals, the number of the single particle function and so on, on the imaginary time propagation are mainly studied. The bridge between the generalized theory and the calculation application has been set up.