Related papers: Multiconfigurational time-dependent Hartree approa…
Describing time-dependent many-body systems where correlation effects play an important role remains a major theoretical challenge. In this paper we develop a time-dependent many-body theory that is based on the two-particle reduced density…
A dynamical formulation of coupled cluster theory is derived using a variational principle. By allowing time-dependent single-particle functions, a high degree of adaptivity is introduced, allowing complex systems to be simulated with high…
The time-dependent variational principle for many-body trial states is used to discuss the relation between the approaches of different molecular dynamics models to describe indistinguishable fermions. Early attempts to include effects of…
This work presents a computational framework for studying reaction dynamics via wavepacket propagation, employing the multiconfiguration time-dependent Hartree (MCTDH) method and its multilayer extension (ML-MCTDH) as the core…
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 describe the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method for a system of interacting bosons. We provide the theory of the method and discuss its numerical implementation. The method provides a general…
Following a `bottom-up approach' in understanding many-particle effects and dynamics we provide a systematic ab initio study of the dependence of the breathing dynamics of ultracold bosons in a 1D harmonic trap on the number of bosons…
The multiconfigurational time-dependent Hartree-Fock equations are discussed and solved for a one-dimensional model of the Helium atom. Results for the ground state energy and two-particle density as well as the absorption spectrum are…
We employ the multi-configuration time-dependent Hartree method for bosons (MCTDHB) in order to investigate the correlated non-equilibrium quantum dynamics of two bosons confined in two colliding and uniformly accelerated Gaussian wells. As…
This companion paper to [D. Picconi et al., J. Chem. Phys. 150 (2019)] presents quantum dynamical simulations, using the Gaussian-based multiconfigurational time-dependent Hartree (G-MCTDH) method, of time-resolved coherent Raman…
We present in detail a method we recently introduced (PRL. 103, 176404 (2009)) to describe finite systems in and out of equilibrium, where the evolution in time is performed via the Kadanoff-Baym Equations (KBE) within Many-Body…
We investigate the ground state properties of a lattice trapped bosonic system coupled to a Lieb-Liniger type gas. Our main goal is the description and in depth exploration and analysis of the two-species many-body quantum system including…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
A challenge in modeling time-dependent strong-field processes such as high-harmonic generation for many-body systems, is how to effectively represent the electronic continuum. We apply Rothe's method to the time-dependent Hartree-Fock…
We present the time-dependent restricted-active-space self-consistent field (TD-RASSCF) theory as a new framework for the time-dependent many-electron problem. The theory generalizes the multiconfigurational time-dependent Hartree-Fock…
The presence of pairing correlations within the time-dependent density functional theory (TDDFT) extension to superfluid systems, is tantamount to the presence of a quantum collision integral in the evolution equations, which leads to an…
The multiconfiguration methods are widely used by quantum physicists and chemists for numerical approximation of the many electron Schr\"odinger equation. Recently, first mathematically rigorous results were obtained on the time-dependent…
Given a time-independent Hamiltonian $\widetilde H$, one can construct a time-dependent Hamiltonian $H_t$ by means of the gauge transformation $H_t=U_t \widetilde H \, U^\dagger_t-i\, U_t\, \partial_t U_t^\dagger$. Here $U_t$ is the unitary…
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…
The dynamics of attractive bosons trapped in one dimensional anharmonic potentials is investigated. Particular emphasis is put on the variance of the position and momentum many-particle operators. Coupling of the center-of-mass and…