Related papers: Setting and analysis of the multi-configuration ti…
An extension of the time-dependent Hartree-Fock-Bogoliubov theory (ETDHFB) which includes higher-order effects such as screening of the pairing correlation is proposed. ETDHFB is applied to a fermion system trapped in a harmonic potential…
Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term…
An iterative adiabatic time-dependent Hartree-Fock-Bogoliubov (ATDHFB) method is developed within the framework of Skyrme density functional theory. The ATDHFB equation is solved iteratively to avoid explicitly calculating the stability…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…
An extended time-dependent Hartree-Fock theory, known as the time-dependent density-matrix theory (TDDM), is solved as a time-independent eigenvalue problem for low-lying $2^+$ states in $^{24}$O to understand the foundation of the rather…
Performing electronic structure calculations for large systems, such as nanoparticles or metal clusters, via orbital based Hartree-Fock or Kohn-Sham theories is computationaly demanding. To study such systems, therefore, we have taken…
Multiconfiguration Hartree-Fock (MCHF) and multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations are performed for the $2p^{5}~^{2}P^{o}$, $2p^4(^{3}P)3s~^{4}P$, $2p^4(^{3}P)3s~^{2}P$ and $2p^4(^{3}P)3p~^{4}S^o$ states of $^{19}$F~I to…
We present a spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic…
A microscopic mean-field description of heavy ions fusion is performed in the framework of the Time-Dependent Hartree-Fock (TDHF) theory using a Skyrme interaction with the SLy4d parametrization. A good agreement with experiments is…
The formulation of the time-dependent Schrodinger equation in terms of coupled-cluster theory is outlined, with emphasis on the bivariational framework and its classical Hamiltonian structure. An indefinite inner product is introduced,…
In this contribution we determine the exact solution for the ground-state wave function of a two-particle correlated model atom with harmonic interactions. From that wave function, the nonidempotent one-particle reduced density matrix is…
The Quantum-Electrodynamical Time-Dependent Density Functional Theory (QED-TDDFT) equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Applications for molecules in cavities…
How does charge density constrain many-body wavefunctions in nature? The Hohenberg-Kohn theorem for non-relativistic, interacting many-body Schr\"odinger systems is well-known and was proved using \emph{reductio-ad-absurdum}; however, the…
We describe the inclusion of electrodynamic fields in Time-Dependent Density Functional Theory (TDDFT) by incorporating both the induced scalar and vector potentials within the time-dependent Kohn-Sham equation. The Hamiltonian is described…
We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
Time-dependent density functional theory (TDDFT) is widely used for understanding and predicting properties and behaviors of matter. As one of the fundamental theorems in TDDFT, van Leeuwen's theorem [Phys. Rev. Lett. 82, 3863 (1999)]…
We study the non-equlibrium dynamics of an electronic model of competing bond density wave order and $d$-wave superconductivity. In a time-dependent Hartree-Fock+BCS approximation, the dynamics reduces to the equations of motion of…
The lecture notes on "Many-body Quantum Dynamics with MCTDH-X," adapted from the 2023 Heidelberg MCTDH Summer School, provide an in-depth exploration of the Multiconfigurational Time-Dependent Hartree approach for indistinguishable…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…