Related papers: Multiconfigurational time-dependent Hartree method…
The derivation of the time-dependent variational equations of the Multi-Configuration Time-Dependent Hartree (MCTDH) method for high-dimensional quantum propagation is revisited from the perspective of tangent space projection methods. In…
The multi-layer multi-configurational time-dependent Hartree (MCTDH) in optimized second quantization representation (oSQR) approach combines the tensor contraction scheme of the multi-layer MCTDH approach with the use of an optimized…
We introduce and describe the multiconfigurational time-depenent Hartree for indistinguishable particles (MCTDH-X) software. This powerful tool allows the investigation of ground state properties and dynamics of interacting quantum…
In this Colloquium, the wavefunction-based Multiconfigurational Time-Dependent Hartree approaches to the dynamics of indistinguishable particles (MCTDH-F for Fermions and MCTDH-B for Bosons) are reviewed. MCTDH-B and MCTDH-F or, together,…
In this paper we motivate, formulate and analyze the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) equations for molecular systems under Coulomb interaction. They consist in approximating the N-particle Schrodinger wavefunction…
In numerical studies of the dynamics of unbound quantum mechanical systems, absorbing boundary conditions are frequently applied. Although this certainly provides a useful tool in facilitating the description of the system, its applications…
Absorbing boundary conditions are presented for three-dimensional time-dependent Schr\"odinger-type of equations as a means to reduce the cost of the quantum-mechanical calculations. The boundary condition is first derived from a…
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method is discussed and a fully general implementation for any number of layers based on the recursive ML-MCTDH algorithm given by Manthe [J. Chem. Phys. {\bf 128}, 164116…
Modeling the non-equilibrium dissipative dynamics of strongly interacting quantized degrees of freedom is a fundamental problem in several branches of physics and chemistry. We implement a quantum state trajectory scheme for solving…
In this paper the multiconfigurational time-dependent Hartree for bosons method (MCTDHB) is derived for the case of $N$ identical bosons with internal degrees of freedom. The theory for bosons with internal degrees of freedom constitutes a…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
A matrix product state formulation of the multiconfiguration time-dependent Hartree (MPS-MCTDH) theory is presented. The Hilbert space that is spanned by the direct products of the phonon degree of freedoms, which is linearly parameterized…
Quantum transport is studied for the nonequilibrium Anderson impurity model at zero temperature employing the multilayer multiconfiguration time-dependent Hartree theory within the second quantization representation (ML-MCTDH-SQR) of Fock…
The multiconfigurational time-dependent Hartree method (MCTDH) [Chem. Phys. Lett. {\bf 165}, 73 (1990); J. Chem. Phys. {\bf 97}, 3199 (1992)] is celebrating nowadays entering its third decade of tackling numerically-exactly a broad range of…
To solve the many-boson Schr\"odinger equation we utilize the Multiconfigurational time-dependent Hartree method for bosons (MCTDHB). To be able to attack larger systems and/or to propagate the solution for longer times, we implement a…
We apply the multiconfigurational time-dependent Hartree method for indistinguishable particles (MCTDH-X) to systems of bosons or fermions in lattices described by Hubbard type Hamiltonians with long-range or short-range interparticle…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
In this article, we explore the dissipation dynamics of a strongly coupled multidimensional system in contact with a Markovian bath following a system-bath approach. We use in this endeavour the recently developed stochastic…
The multilayer multiconfiguration time-dependent Hartree method is employed to study vibrationally coupled charge transport in models of single molecule junctions. To increase the efficiency of the simulation method, a representation of the…
Generalized impedance boundary conditions are effective, approximate boundary conditions that describe scattering of waves in situations where the wave interaction with the material involves multiple scales. In particular, this includes…