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Background: Theoretical approaches based on density functional theory provide the only tractable method to incorporate the wide range of densities and isospin asymmetries required to describe finite nuclei, infinite nuclear matter, and…
I present a review on non relativistic effective energy--density functionals (EDFs). An introductory part is dedicated to traditional phenomenological functionals employed for mean--field--type applications and to several extensions and…
A new Skyrme-like energy density suitable for studies of strongly elongated nuclei has been determined in the framework of the Hartree-Fock-Bogoliubov theory using the recently developed model-based, derivative-free optimization algorithm…
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…
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…
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)]…
Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or…
An axiomatic approach is herein used to determine the physically acceptable forms for general $D$-dimensional kinetic energy density functionals (KEDF). The resulted expansion captures most of the known forms of one-point KEDFs. By…
We present a dynamic resource allocation strategy for energy-efficient and Electromagnetic Field (EMF) exposure aware computation offloading at the wireless network edge. The goal is to maximize the overall system sum-rate of offloaded…
We discuss the construction of a nuclear Energy Density Functional (EDF) from ab initio calculations, and we advocate the need of a methodical approach that is free from ad hoc assumptions. The equations of state (EoS) of symmetric nuclear…
Decision-focused learning (DFL) was recently proposed for stochastic optimization problems that involve unknown parameters. By integrating predictive modeling with an implicitly differentiable optimization layer, DFL has shown superior…
We propose a novel idea to construct an effective interaction under energy-density-functional (EDF) theories which is adaptive to the enlargement of the model space. Guided by effective field theory principles, iterations of interactions as…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
This work is aimed at the multiconfigurational Hartree-Fock calculations of the Er ionization energy. Authors have used the ATSP MCHF version in which there are new codes for calculation of spin-angular parts written on the basis of the…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…
We introduce a finite-range pseudopotential built as an expansion in derivatives up to next-to-next-to-next-to-leading order (N$^3$LO) and we calculate the corresponding nonlocal energy density functional (EDF). The coupling constants of…
We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…
The explicit density (rho) dependence in the coupling coefficients of the non-relativistic nuclear energy-density functional (EDF) encodes effects of three-nucleon forces and dynamical correlations. The necessity for a coupling coefficient…
The purpose of this study is threefold: first, to identify a scheme for the determination of the surface energy coefficient a_surf that offers the best compromise between robustness, precision, and numerical efficiency; second, to analyze…
We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral…