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Nuclear lattice effective field theory (NLEFT) is an efficient \textit{ab initio} tool for solving nuclear many-body systems using the imaginary-time projection technique, where the preparation of trial states is essential for substantially…
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),…
Point defects play a central role in driving the properties of materials. First-principles methods are widely used to compute defect energetics and structures, including at scale for high-throughput defect databases. However, these methods…
We study a particular class of relativistic nuclear energy density functionals in which only nucleon degrees of freedom are explicitly used in the construction of effective interaction terms. Short-distance (high-momentum) correlations, as…
We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…
The study aims to explore the mechanism of heavy-ion fusion using various effective nucleon-nucleon (NN) interactions and nuclear density distributions. The nuclear potentials are obtained by folding the relativistic effective NN…
Recent advances in scientific machine learning have shed light on the modeling of pattern-forming systems. However, simulations of real patterns still incur significant computational costs, which could be alleviated by leveraging large…
The interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet, as well as a quartet state. This coupling facilitates…
When multiple fission modes coexist in a given nucleus, distinct fragment yield distributions appear. Multimodal fission has been observed in a number of fissioning nuclei spanning the nuclear chart, and this phenomenon is expected to…
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical…
Nuclear shape transition has been actively studied in the past decade. In particular, the understanding of this phenomenon from a microscopic point of view is of great importance. Because of this reason, many works have been employed to…
Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…
Recent progress in the applications of covariant density functional theory (CDFT) to the description of the spectroscopy of the heaviest nuclei is reviewed. The analysis of quasiparticle spectra in actinides and the heaviest A ~ 250 nuclei…
The fission of highly excited compound nuclei formed in heavy ion induced fusion reactions has emerged as a topic of considerable interest in the recent years. Dissipative dynamical models based on the Langevin equation were developed and…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
Lattice Quantum Chromodynamics (QCD) is an approach used by theoretical physicists to model the strong nuclear force. This works at the sub-nuclear scale to bind quarks together into hadrons including the proton and neutron. One of the long…
We apply recently developed effective field theory nuclear models in mean field approximation (parameter sets G1 and G2) to describe ground-state properties of nuclei from the valley of $\beta$-stability up to the drip lines. For faster…
This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ a DFT with a Helmholtz energy functional…
The recent developments in data-driven methods have paved the way to new methodologies to provide accurate state reconstruction of engineering systems; nuclear reactors represent particularly challenging applications for this task due to…
Multireference density functional theory (MR-DFT) provides a pivotal microscopic framework for the description of the ground state properties, low-lying nuclear spectra and transition properties of atomic nuclei. Conventionally, practical…