Related papers: Subspace-projected multireference covariant densit…
Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared…
Nuclear matrix elements (NMEs) for neutrinoless double-beta ($0\nu\beta\beta$) decay in candidate nuclei play a crucial role in interpreting results from current experiments and in designing future ones. Accurate NME values serve as…
Nuclear structure models built from phenomenological mean fields, the effective nucleon-nucleon interactions (or Lagrangians), and the realistic bare nucleon-nucleon interactions are reviewed. The success of covariant density functional…
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…
We present the basic concepts and recent developments in the time-dependent density functional theory (TDDFT) for describing nuclear dynamics at low energy. The symmetry breaking is inherent in nuclear energy density functionals (EDFs),…
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
The ground-state properties and shape evolution of even-even hafnium isotopes ranging from $N=80$ to the neutron dripline are thoroughly examined using Covariant Density Functional Theory (CDFT) with density-dependent effective…
Statistical errors in ground state observables and single-particle properties of spherical even-even nuclei and their propagation to the limits of nuclear landscape have been investigated in covariant density functional theory (CDFT) for…
Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
The key features of density-functional theory (DFT) within a minimalistic implementation of quantum electrodynamics are demonstrated, thus allowing to study elementary properties of quantum-electrodynamical density-functional theory…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
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…
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…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
Modern applications of Covariant Density Functional Theory (CDFT) are discussed. First we show a systematic investigation of fission barriers in actinide nuclei within constraint relativistic mean field theory allowing for triaxial…
Linear-response time-dependent Density Functional Theory (LR-TDDFT) is a widely used method for accurately predicting the excited-state properties of physical systems. Previous works have attempted to accelerate LR-TDDFT using heterogeneous…
We present the basic concepts and our recent developments in the density functional approaches with the Skyrme functionals for describing nuclear dynamics at low energy. The time-dependent density-functional theory (TDDFT) is utilized for…