Related papers: Benchmarking rotational correction energies in odd…
Quantum phase transitions between competing ground-state shapes of atomic nuclei with an odd number of protons or neutrons are investigated in a microscopic framework based on nuclear energy density functional theory and the…
For the low-energy anti-neutrino reaction, $\bar{\nu}_e + p \to e^+ + n$, which is of great current interest in connection with on-going high-precision neutrino-oscillation experiments, we calculate the differential cross section in a…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
We aim to develop a nuclear energy density functional that can be simultaneously applied to finite nuclei and neutron stars. We use the self-consistent nuclear density functional theory (DFT) with Skyrme energy density functionals and…
We present a first-principles computational study of solid 4He at T=0K and pressures up to 160GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom…
In this work we calculate the total mass, radius, moment of inertia, and surface gravitational redshift for neutron stars using various equations of state (EOS). Modern meson-exchange potential models are used to evaluate the $G$-matrix for…
Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher edges. Orbital-optimized density functional…
Brueckner-Hartree-Fock theory allows to derive the $G$-matrix as an effective interaction between nucleons in the nuclear medium. It depends on the center of mass momentum $\bm{P}$ of the two particles and on the two relative momenta…
Time-odd mean fields (nuclear magnetism) are analyzed in the framework of covariant density functional theory (CDFT). It is shown that they always provide additional binding to the binding energies of odd-mass nuclei. This additional…
Electromagnetic interactions serve as essential probes for studying and testing our understanding of the atomic nucleus, as they reveal emergent properties across the nuclear chart. We analyse their corresponding observables, which relate…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary challenge in this approach is the high computational cost…
Reduced density-matrix functional theory (RDMFT) provides a variational route to electronic correlations beyond conventional density-functional approximations, but explicit evaluations of density-matrix functionals still scale exponentially…
We present a self-consistent theory for the description of the spectroscopic properties of odd nuclei which includes exact blocking, particle-number and angular-momentum projection and configuration mixing. In our theory the pairing…
A systematic study of the ground-state properties of even-even rare earth nuclei has been performed in the framework of the Relativistic Mean-Field (RMF) theory using the parameter set NL-SH. Nuclear radii, isotope shifts and deformation…
In this paper, we compare the RMF theory and the model of deformed oscillator shells (DOS) in description of the quantum properties of the bound states of the spherically symmetric light nuclei. We obtain an explicit analytical relation…
Background: Nuclear energy-density functional (EDF) approach has been widely used to describe nuclear-matter equations of state (EoS) and properties of finite nuclei. Recent advancements in neutron-star (NS) observations have put…
We present an effective field theory (EFT) for a model-independent description of deformed atomic nuclei. In leading order this approach recovers the well-known results from the collective model by Bohr and Mottelson. When higher-order…
Nuclear masses play a crucial role in both nuclear physics and astrophysics, driving sustained efforts toward their precise experimental determination and reliable theoretical prediction. In this work, we compile the newly measured masses…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…