Related papers: Statistical uncertainty quantification for multire…

Deep neural networks (DNNs) have been used to successfully predict molecular properties calculated based on the Kohn--Sham density functional theory (KS-DFT). Although this prediction is fast and accurate, we believe that a DNN model for…

This review is based on lectures given by the author at the Enrico Fermi Summer School in Varenna. It presents the basics of Density Functional Theory (DFT) for Fermi superfluids, with particular emphasis on nuclear systems. Special…

A microscopic description of nuclear fission represents one of the most challenging problems in nuclear theory. While phenomenological coordinates, such as multipole moments, have often been employed to describe fission, it is not obvious…

We have integrated density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density…

Relativistic $^{238}$U+$^{238}$U collisions have recently been used to extract the quadrupole shape of $^{238}$U. In this study, we employ state-of-the-art three-dimensional (3D) lattice covariant density functional theory (CDFT) with…

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…

The design of next-generation alloys through the Integrated Computational Materials Engineering (ICME) approach relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct.…

Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…

We study the uncertainties of quantum mechanical observables, quantified by the standard deviation (square root of variance) in Haar-distributed random pure states. We derive analytically the probability density functions (PDFs) of the…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…

The stability of model parameters for a class of relativistic energy density functionals, characterized by contact (point-coupling) effective inter-nucleon interactions and density-dependent coupling parameters, is analyzed using methods of…

To improve the theoretical prediction power for synthesizing superheavy elements beyond Og, a Bayesian uncertainty quantification method is employed to evaluate the uncertainty of the calculated evaporation residue cross sections (ERCS) for…

Multi-dimensional constrained covariant density functional theories were developed recently. In these theories, all shape degrees of freedom \beta_{\lambda\mu} deformations with even \mu are allowed, e.g., \beta_{20}, \beta_{22},…

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…

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…

Low-resolution nuclear Hamiltonians, obtained from chiral effective field theory (EFT) and softened using renormalization group techniques, have been very successful in nuclear structure theory. The associated EFT truncation uncertainty for…

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…

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…

The scaling functions $f(\psi')$ and $F(y)$ from the $\psi'$- and $y$-scaling analyses of inclusive electron scattering from nuclei are explored within the coherent density fluctuation model (CDFM). In addition to the CDFM formulation in…