Multiconfigurational time-dependent Hartree method to describe particle loss due to absorbing boundary conditions

Abstract

Absorbing boundary conditions in the form of a complex absorbing potential are routinely introduced in the Schrödinger equation to limit the computational domain or to study reactive scattering events using the multi-configurational time-dependent Hartree method (MCTDH). However, it is known that a pure wavefunction description does not allow the modeling and propagation of the remnants of a system of which some parts are removed by the absorbing boundary. It was recently shown [S. Selstø and S. Kvaal, J. Phys. B: At. Mol. Opt. Phys. 43 (2010), 065004] that a master equation of Lindblad form was necessary for such a description. We formulate a multiconfigurational time-dependent Hartree method for this master equation, usable for any quantum system composed of any mixture of species. The formulation is a strict generalization of pure-state propagation using standard MCTDH. We demonstrate the formulation with a numerical experiment.

Colloquium : Multiconfigurational time-dependent Hartree approaches for indistinguishable particles

“…(Selstø and Kvaal, 2010). To solve this Master equation, ρ-MCTDH-F has been formulated in (Kvaal, 2011).…”

Electron-correlation driven capture and release in double quantum dots

“…34 It has been analyzed theoretically in single QDs along with electron collisions and emission. 34,36 In our previous work 33 we showed for the first time that electron capture can as well be mediated efficiently by longrange electron correlation in the interatomic Coulombic electron capture (ICEC) in DQDs. The process was named after the one originally predicted to be operative in atoms and molecules.…”

Single photoionization of Be and HF using the multiconfiguration time-dependent Hartree-Fock method

“…Known as the MCTDH method for systems without permutation symmetry, it has been fruitfully applied to problems of nuclear dynamics via the numerical implementation by Beck and co-workers [19,20], whose successful efforts include treatments of pyrazine including a conical intersection and with 24 degrees of freedom [21,22] as well as a full-dimensional calculation of the vibrational spectrum of H 5 O 2 + [23 -25] and that of malonaldehyde including tunneling splitting [26][27][28]. There are numerous other examples of successful calculations using the MCTDH method and MCTDH method version for bosons (MCTDHB) [29,30].…”