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We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
We present three-dimensional self-gravitating smoothed-particle hydrodynamics (SPH) simulations of an isothermal gaseous disc interacting with an embedded planet. Discs of varying stability are simulated with planets ranging from 10…
We develop the real stabilization method within the framework of the relativistic mean field (RMF) model. With the self-consistent nuclear potentials from the RMF model, the real stabilization method is used to study single-particle…
Large-scale applications of energy density functional (EDF) methods depend on fast and reliable algorithms to solve the associated non-linear self-consistency problem. When dealing with large single-particle variational spaces, existing…
We present a mechanism to efficiently pre-select the number of intrinsic many-body states that are used to define the many-body wave functions within the discrete Generator Coordinate Method (GCM). This procedure, based on the proper…
The systematics of one-quasiparticle configurations in neutron-rich Sr, Zr, and Mo odd isotopes is studied within the Hartree-Fock-Bogoliubov plus Equal Filling Approximation method preserving both axial and time reversal symmetries.…
Large scale shell model calculations, with dimensions reaching 10**9, are carried out to describe the recently observed deformed (ND) and superdeformed (SD) bands based on the first and second excited 0+ states of 40-Ca at 3.35-MeV and…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
Large-scale shell-model calculations are performed for the $9/2^+_{\rm g.s.}$, $1/2^-_1$, $3/2^-_1$, and $5/2^-_1$ states in the odd-$A$ indium isotopes with $N=50-82$. The calculated energy levels, electromagnetic moments, and…
In the framework of nuclear energy density functional (EDF) methods, many nuclear phenomena can be related to the deformation of intrinsic states. Their accurate modeling relies on the correct description of the change of nuclear binding…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
The configuration interaction approach to nuclear structure uses the effective Hamiltonian in a finite orbital space. The various parts of this Hamiltonian and their interplay are responsible for specific features of physics including the…
We study the 3-spin spherical model with mean-field interactions and Gaussian random couplings. For moderate system sizes of up to 20 spins, we obtain all stationary points of the energy landscape by means of the numerical polynomial…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
Background: Mean-field methods based on an energy density functional (EDF) are powerful tools used to describe many properties of nuclei in the entirety of the nuclear chart. The accuracy required on energies for nuclear physics and…
Bound states of the generalized spiked harmonic oscillator potential are calculated accurately by using the generalized pseudospectral method. Energy eigenvalues, various expectation values, radial densities are obtained through a…
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…
Single particle spin-orbit interaction energy problem in nuclear shell structure is solved through negative harmonic oscillator in the self-similar-structure shell model (SSM) [4] and considering quarks' contributions on single particle…
The rotational bands in nuclei with $Z \approx 100$ are investigated systematically by using a cranked shell model (CSM) with the pairing correlations treated by a particle-number conserving (PNC) method, in which the blocking effects are…
Electronic spin superposition states enable nanoscale sensing through their sensitivity to the local environment, yet their sensitivity to vibrational motion also limits their coherence times. In molecular spin systems, chemical tunability…