Related papers: $L^2$ Analysis of the Multi-Configuration Time-Dep…
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,…
The multiconfigurational time-dependent Hartree-Fock method (MCTDHF) is applied for simulations of the two-photon ionization of Helium. We present results for the single- and double ionization from the groundstate for photon energies in the…
Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six electrons for some low-lying states). No fitting to…
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…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…
Time local well-posedness for the Maxwell-Schr\"odinger equation in the coulomb gauge is studied in Sobolev spaces by the contraction mapping principle. The Lorentz gauge and the temporal gauge cases are also treated by the gauge transform.
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…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
We investigate the Hartree-Fock solutions to H2 in a minimal basis. We note the properties of the solutions and their disappearance with geometry and propose a new method, Holomorphic Hartree-Fock theory, where we modify the SCF equations…
We investigate the existence of holomorphic Hartree-Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree-Fock solutions for H$_{2}$ and H$_{4}^{2+}$ and report the emergence of holomorphic solutions at…
While superfluidity is accurately grasped with a state that explicitly breaks the particle number symmetry, a precise description of phenomena like the particle transfer during heavy-ion reactions can only be achieved by considering systems…
Microscopic methods and tools to describe nuclear dynamics have considerably been improved in the past few years. They are based on the time-dependent Hartree-Fock (TDHF) theory and its extensions to include pairing correlations and quantum…
We present an implementation and analysis of a stochastic high performance algorithm to calculate the correlation energy of three dimensional periodic systems in second-order M{\o}ller-Plesset perturbation theory (MP2). In particular we…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
We introduce a framework for resolving electron-hole dynamics within wavefunction-based multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory. Central to this framework is a time-domain generalization of the extended Koopmans'…
The ground-state phase diagrams of the three-orbital t2g Hubbard model are studied using a Hartree-Fock approximation. First, a complete set of multipolar order parameters for t2g models defined in terms of the effective total angular…
We introduce a generic approach to study interaction effects in diffusive or chaotic quantum dots in the Coulomb blockade regime. The randomness of the single-particle wave functions induces randomness in the two-body interaction matrix…
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…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…
We report on an implementation of the multiconfigurational time-dependent Hartree method (MCTDH) for spin-polarized fermions (MCTDHF). Our approach is based on a mapping for opera- tors in Fock space that allows a compact and efficient…