Related papers: The multi-configurational time-dependent Hartree a…
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…
Absorbing boundary conditions in the form of a complex absorbing potential are routinely introduced in the Schr\"odinger equation to limit the computational domain or to study reactive scattering events using the multi-configurational…
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method and the density matrix renormalization group (DMRG) are powerful workhorses applied mostly in different scientific fields. Although both methods are based on tensor…
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…
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,…
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…
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…
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…
We develop the multi-layer multi-configuration time-dependent Hartree method for bosons (ML-MCTDHB), a variational numerically exact ab-initio method for studying the quantum dynamics and stationary properties of bosonic systems. ML-MCTDHB…
A fundamental longstanding problem in studying spin models is the efficient and accurate numerical simulation of the long-time behavior of larger systems. The exponential growth of the Hilbert space and the entanglement accumulation at long…
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…
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…
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…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
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…
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…
The correlation discrete variable representation (CDVR) enables efficient quantum dynamics calculation with the multi-layer multi-configurational time-dependent Hartree (MCTDH) approach on general potential energy surfaces. It employs a…
Numerical simulations of quantum spin models are crucial for a profound understanding of many-body phenomena in a variety of research areas in physics. An outstanding problem is the availability of methods to tackle systems that violate…
We report a three-dimensional numerical implementation of multiconfiguration time-dependent Hartree-Fock (MCTDHF) based on a multi-resolution Cartesian grid, with no need to assume any symmetry of molecular structure. We successfully…
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory within second quantization representation of the Fock space, a novel numerically exact methodology to treat many-body quantum dynamics for systems containing…