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We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…

Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…

We calculate coherent elastic neutrino-nucleus scattering cross sections on spin-0 nuclei (e.g. $^{40}$Ar and $^{28}$Si) at energies below 100 MeV within the Standard Model and account for all effects of permille size. We provide a complete…

As a follow up of [Phys. Scr. 99 055305 (2024)], where we studied axial octupole shapes in two-quasiparticle states of even-even nuclei, we investigate this type of shapes in odd-mass and odd-odd well-deformed nuclei, using the…

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…

We have developed a method that can analyze large random grain boundary (GB) models with the accuracy of density functional theory (DFT) calculations using active learning. It is assumed that the atomic energy is represented by the linear…

Medium-entropy alloys (MEAs) such as CoCrFeNi and CoCrNi are promising structural materials owing to their outstanding mechanical and thermal properties, which arise from complex chemical disorder and atomic-scale interactions. Although…

The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computation of momentum-space properties is addressed in relation to systems for which (near) exact Kohn-Sham (KS) and HF one-electron matrices are…

The current generation of covariant mean-field models has had many successes in calculations of bulk observables for medium to heavy nuclei, but there remain many open questions. New challenges are confronted when trying to systematically…

Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…

Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…

Attempts to apply effective field theory (EFT) methods to nonrelativistic nucleon-nucleon (NN) scattering have raised questions about the nature and limitations of an EFT expansion when used nonperturbatively. We discuss the characteristics…

The mass table in the deformed relativistic Hartree-Bogoliubov theory in continuum (DRHBc) with the PC-PK1 density functional has been established for even-$Z$ nuclei with $8\le Z\le120$, extended from the previous work for even-even nuclei…

Orbital-free Density Functional Theory (OF-DFT) has been used when studying atoms, molecules and solids. In nuclear physics, there has been basically no application of OF-DFT so far, as the Density Functional Theory (DFT) has been widely…

We develop a novel theoretical method for calculating spectroscopic properties of those nuclei with odd number of nucleons, that is based on the nuclear density functional theory and the particle-boson coupling scheme. Self-consistent…

Microscopic input to a universal nuclear energy density functional can be provided through the density matrix expansion (DME), which has recently been revived and improved. Several DME implementation strategies are tested for neutron drop…

Within the nuclear DFT framework, employing the Skyrme UNEDF1 functional and incorporating pairing correlations, we determined the spectroscopic electric quadrupole and magnetic dipole moments of the $\nu11/2^{-}$ and $\pi7/2^{+}$…

This study analyzes and contrasts different phenomenological methods used to model the nuclear equation of state (EOS) for neutron star matter based on covariant energy density functionals (CEDF). Using two complementary methodologies, we…

Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used density functional approximations (DFAs) have systematic…

Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…