Related papers: Advances in Approximate Natural Orbital Functional…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
The macroscopic model for a neutron star (NS) as a liquid drop at the equilibrium is used to extend the Tolman-Oppenheimer-Volkoff (TOV) equations taking into account the gradient terms responsible for the system surface. The parameters of…
The one-particle reduced density-matrix (1-RDM) functional theory is a promising alternative to density-functional theory (DFT) that uses the 1-RDM rather than the electronic density as a basic variable. However, long-standing challenges…
This work assess the reliability of the recently proposed [Phys. Rev. Lett. 127, 233001, 2021] global natural orbital functional (GNOF) in the treatment of the strong electron correlation regime. We first use an H10 benchmark set of four…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…
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…
Operator convex functions defined on the positive half-line play a prominent role in the theory of quantum information, where they are used to define quantum $f$-divergences. Such functions admit integral representations in terms of…
In this brief review, we present the results of the fractional differential approach in cosmology in the context of the exact models of cosmological accelerated expansion obtained by several authors to date. Most of these studies are…
This article is a review of functional $f(R)$ approximations in the asymptotic safety approach to quantum gravity. It mostly focusses on a formulation that uses a non-adaptive cutoff, resulting in a second order differential equation. This…
This paper presents a new approach of constructing $\alpha$-fractal interpolation functions (FIFs) using neural network operators, integrating concepts from approximation theory. Initially, we construct $\alpha$-fractals utilizing neural…
These notes focus on the minimization of convex functionals using first-order optimization methods, which are fundamental in many areas of applied mathematics and engineering. The primary goal of this document is to introduce and analyze…
Quantum phase transitions in metals are often accompanied by violations of Fermi liquid behavior in the quantum critical regime. Particularly fascinating are transitions beyond the Landau-Ginzburg-Wilson concept of a local order parameter.…
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…
A fermion node is subset of fermionic configurations for which a real wave function vanishes due to the antisymmetry and the node divides the configurations space into compact nodal cells (domains). We analyze the properties of fermion…
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.…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
Most dimensionality reduction methods treat data as discrete point clouds, ignoring the continuous domain structure inherent to many real-world processes. To bridge this gap, we introduce Neural Operator Function Embedding (NOFE), a…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
Implementation of orbital-free free-energy functionals in the Profess code and the coupling of Profess with the Quantum Espresso code are described. The combination enables orbital-free DFT to drive ab initio molecular dynamics simulations…