Related papers: Uncertainty Quantification and Propagation in Nucl…
The swift progression of machine learning (ML) has not gone unnoticed in the realm of statistical mechanics. ML techniques have attracted attention by the classical density-functional theory (DFT) community, as they enable discovery of…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
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…
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…
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),…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
The nuclear time-dependent density functional theory (TDDFT) is a tool of choice for describing various dynamical phenomena in atomic nuclei. In a recent study, we reported an extension of the framework - the multiconfigurational TDDFT…
Density functional theory (DFT) plays a pivotal role for the chemical and materials science due to its relatively high predictive power, applicability, versatility and computational efficiency. We review recent progress in machine learning…
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…
We develop an effective field theory (EFT) for nuclear vibrations. The key ingredients - quadrupole degrees of freedom, rotational invariance, and a breakdown scale around the three-phonon level - are taken from data. The EFT is developed…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
The distribution of electric charge in atomic nuclei is fundamental to our understanding of the complex nuclear dynamics and a quintessential observable to validate nuclear structure models. We explore a novel approach that combines…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
We present background concepts of the nuclear density functional theory (DFT) and applications of the time-dependent DFT with the Skyrme energy functional for nuclear response functions. Practical methods for numerical applications of the…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
Atomistic simulations often rely on interatomic potentials to access greater time- and length- scales than those accessible to first principles methods such as density functional theory (DFT). However, since a parameterised potential…
Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern statistical mechanics. It is an extension of the highly successful method of classical density functional theory (DFT) to nonequilibrium systems.…
The fission process is a fascinating phenomenon in which the atomic nucleus, a compact self-bound mesoscopic system, undergoes a spontaneous or induced quantum transition into two or more fragments. A predictive, accurate and precise…