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A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
The configuration interaction approach provides a conceptually simple and powerful approach to solve the Schr\"odinger equation for realistic molecules and materials but is characterized by an unfavourable scaling, which strongly limits its…
Polymomentum canonical theories, which are manifestly covariant multi-parameter generalizations of the Hamiltonian formalism to field theory, are considered as a possible basis of quantization. We arrive at a multi-parameter hypercomplex…
We investigate performing classical and quantum metrology and parameter estimation by using interacting trapped bosons, which we theoretically treat by a self-consistent many-body approach of the multiconfigurational Hartree type. Focusing…
A new class of time-energy uncertainty relations is directly derived from the Schr\"odinger equations for time-dependent Hamiltonians. Only the initial states and the Hamiltonians, but neither the instantaneous eigenstates nor the full…
The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation…
We consider the Schroedinger equation with a general interaction term, which is localized in space. The interaction may be x, t dependent and non-linear. Purely non-linear parts of the interaction are localized via the radial Sobolev…
Fully numerical mesh solutions of 2D and 3D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of…
Landau and Peierls wrote down the Hamiltonian of a simplified version of quantum electrodynamics in the particle-position representation. We present a multi-time version of their Schr\"odinger equation, which bears several advantages over…
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…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
Measurements of energy separations in highly charged ions can in many cases nowadays be performed with very high accuracy, an accuracy that sometimes cannot be matched by the corresponding theoretical calcula- tions. Furthermore, it has…
We study the quantum many-body dynamics and the entropy production triggered by an interaction quench in a system of $N=10$ interacting identical bosons in an external one-dimensional harmonic trap. The multiconfigurational time-dependent…
One- to three-dimensional hypercubic lattices half-filled with localized particles interacting via the long-range Coulomb potential are investigated numerically. The temperature dependences of specific heat, mean staggered occupation, and…
Efficiently simulating many-body quantum systems with Coulomb interactions is a fundamental question in quantum physics, quantum chemistry, and quantum computing, yet it presents unique challenges: the Hamiltonian is an unbounded operator…
We consider the cubic nonlinear Schr\"odinger equation posed on the spatial domain $\mathbb{R}\times \mathbb{T}^d$. We prove modified scattering and construct modified wave operators for small initial and final data respectively ($1\leq…
A simple and commonly employed approximate technique with which one can examine spatially disordered systems when strong electronic correlations are present is based on the use of real-space unrestricted self-consistent Hartree-Fock wave…
The occupation of more than one single-particle state and hence the emergence of fragmentation is a many-body phenomenon universal to systems of spatially confined interacting bosons. In the present study, we investigate the effect of the…
By simulating the real-time multielectron wavefunction with the multi-configurational time-dependent Hartree-Fock (MCTDHF) approach, we conduct an \textit{ab initio} study of the single-photon ionization process of a body-fixed water…
Localization results for a class of random Schr\"odinger operators within the Hartree-Fock approximation are proved in two regimes: large disorder and weak disorder/extreme energies. A large disorder threshold $\lambda_{\mathrm{HF}}$…