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Quaternary CaO-MgO-Al2O3-SiO2 glasses are important constituents of the Earth's lower crust and mantle, and they also have important industrial applications such as in metallurgical processes, concrete production and emerging low-CO2 cement…
Multireference density functional theory (MR-DFT) has been a pivotal method for studying nuclear low-lying states and neutrinoless double-beta ($0\nu\beta\beta$) decay. However, quantifying their theoretical uncertainties has been a…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
The systematic investigation of the ground state and fission properties of even-even actinides and superheavy nuclei with $Z=90-120$ from the two-proton up to two-neutron drip lines with proper assessment of systematic theoretical…
Density functional theory (DFT) is probably the most promising approach for quantum chemistry calculations considering its good balance between calculations precision and speed. In recent years, several neural network-based functionals have…
With the advent of new synthesis and large-scale production technologies, nanostructured gas-adsorbent materials (GAM) like carbon nanocomposites and metal-organic frameworks are becoming increasingly more influential in our everyday lives.…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…
Sn-based perovskites as low-toxic materials are actively studied for optoelectronic applications. However, their performance is limited by $p$-type self-doping, which can be suppressed by substitutional doping on the cation sites. In this…
We present a theoretical framework to quantify statistical uncertainties in covariant density functional theory (CDFT) for both nuclear matter and finite nuclei, based on a relativistic point-coupling energy density functional (EDF). By…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
The intrinsic nuclear shapes deviating from a sphere not only manifest themselves in nuclear collective states but also play important roles in determining nuclear potential energy surfaces (PES's) and fission barriers. In order to describe…
Multi-configurational wave-function theory (MC-WFT) that combines complete active space self-consistent field (CASSCF) approach with subsequent state interaction (SI) treatment of spin-orbit coupling (SOC), abbreviated as CASSCF-SO, plays…
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…
This study investigates the structural evolution of even-even tungsten isotopes ($^{154\text{--}264}$W) using covariant density functional theory (CDFT) with four relativistic functionals: DD-ME1, DD-ME2, DD-PC1, and DD-PCX. Key nuclear…
The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfiguration self-consistent field wave functions. These methods…
Covariant density functional theory (CDFT) is a modern theoretical tool for the description of nuclear structure phenomena. The current investigation aims at the global assessment of the accuracy of the description of the ground state…
The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT). One proposed approach, the van der Waals density functional…
We investigate how vector-isoscalar and vector-isovector interactions can be determined within the density regime of neutron stars (NSs), while fulfilling nuclear and astrophysics constrains. We make use of the Chiral Mean Field (CMF)…