Related papers: Anchor-based optimization of energy density functi…
Energy-Based Models (EBMs) have proven to be a highly effective approach for modelling densities on finite-dimensional spaces. Their ability to incorporate domain-specific choices and constraints into the structure of the model through…
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…
The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
With more energy networks being interconnected to form integrated energy systems (IESs), the optimal energy flow (OEF) problem has drawn increasing attention. Extant studies on OEF models mostly utilize the finite difference method (FDM) to…
Recent results of the Fayans energy density functional (EDF) for spherical nuclei are reviewed. A comparison is made with predictions of several Skyrme EDFs. The charge radii and characteristics of the first 2^+ excitations in semi-magic…
Many DNN-enabled vision applications constantly operate under severe energy constraints such as unmanned aerial vehicles, Augmented Reality headsets, and smartphones. Designing DNNs that can meet a stringent energy budget is becoming…
This paper presents a method for the optimal siting and sizing of energy storage systems (ESSs) in active distribution networks (ADNs) to achieve their dispatchability. The problem formulation accounts for the uncertainty inherent to the…
Antennas for wireless body area networks (WBAN) need to be modeled with adapted methods because the coupling with the body tissue does not allow for a clear separation between antenna and channel. Especially for dynamically varying on-body…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
A growing number of applications in particle physics and beyond use neural networks as unbinned likelihood ratio estimators applied to real or simulated data. Precision requirements on the inference tasks demand a high-level of stability…
A multi-scale approach to the inverse reconstruction of a pattern's microstructure is reported. Instead of a correlation function, a pair of entropic descriptors (EDs) is proposed for stochastic optimization method. The first of them…
We report the first use of the effective QMC energy density functional (EDF), derived from a quark model of hadron structure, to study a broad range of ground state properties of even-even nuclei across the periodic table in the…
Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron density approaches to ensure the…
Many recent advances in computer vision have demonstrated the impressive power of dense and nonsubmodular energy functions in solving visual labeling problems. However, minimizing such energies is challenging. None of existing techniques…
A recently introduced analytical model for the nuclear density profile[1] is implemented in the Extended Thomas-Fermi (ETF) energy density functional. This allows to (i) shed a new light on the issue of the sign of surface symmetry energy…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…
A variant of the basic Skyrme-Hartree-Fock (SHF) functional is considered dealing with a new form of density dependence. It employs only integer powers and thus will allow a more sound basis for projection schemes (particle number, angular…