Related papers: Statistical uncertainty quantification for multire…
Nuclear energy density functionals (EDFs) have a long history of success in reproducing properties of nuclei across the table of the nuclides. They capture quantitatively the emergent features of bound nuclei, such as nuclear saturation and…
A short review of existing efforts to understand charge radii and related indicators on a global scale within the covariant density functional theory (CDFT) is presented. Using major classes of covariant energy density functionals (CEDFs),…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…
Chiral effective field theory (chiEFT) provides a systematic approach to describe low-energy nuclear forces. Moreover, chiEFT is able to provide well-founded estimates of statistical and systematic uncertainties -- although this unique…
The nuclear charge density distribution plays an important role in nuclear physics and atomic physics. As one of the most frequently used models to obtain charge density distribution, the two-parameter fermi (2pF) model has been widely…
We demonstrate for the first time that a functional-renormalization-group aided density-functional theory (FRG-DFT) describes well the characteristic features of the excited states as well as the ground state of an interacting many-body…
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…
In the field of Energy Density Functionals (EDF) used in nuclear structure and dynamics, one of the unsolved issues is the stability of the functional. Numerical issues aside, some EDFs are unstable with respect to particular perturbations…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
We introduce 'single-particle-exact density functional theory' (1pEx-DFT), a novel density functional approach that represents all single-particle contributions to the energy with exact functionals. Here, we parameterize interaction energy…
Elements of nuclear symmetry energy evaluated from different energy density functionals parametrized by fitting selective bulk properties of few representative nuclei are seen to vary widely. Those obtained from experimental data on nuclear…
The success of descriptor-based material design relies on eliminating bad candidates and keeping good candidates for further investigation. While DFT has been widely successfully for the former, often times good candidates are lost due to…
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…
A configuration-interaction time-dependent density functional theory (CI-TDDFT) for nuclear dynamics is developed. In this framework, the correlated nuclear many-body wave function is expanded in terms of time-dependent many-particle…
Effective quantification of uncertainty is an essential and still missing step towards a greater adoption of deep-learning approaches in different applications, including mission-critical ones. In particular, investigations on the…
The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…
We present the simplest nuclear energy density functional (NEDF) to date, determined by only 4 significant phenomenological parameters, yet capable of fitting measured nuclear masses with better accuracy than the Bethe-Weizs\"acker mass…
Considering the effects of charge screening, we propose a new numerical recipe within the framework of Thomas-Fermi approximation, where the properties of nuclear matter throughout a vast density range can be obtained self-consistently.…