Related papers: Domain-averaged Fermi hole versus regional reduced…

We present \textsc{dm-PhiSNet}, a physically constrained \textsc{PhiSNet}-based equivariant model that predicts one-electron reduced density matrices (1-RDMs) directly from molecular geometries in an atomic-orbital (AO) basis for…

The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…

The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions of density functional theory (DFT). Related to the lack of…

Partition Density Functional Theory (P-DFT) is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local density constraint and a global electron-number constraint. To…

The Reduced Density Matrix Functional Theory (RDMFT) is a remarkable tool for studying properties of ground states of strongly interacting quantum many body systems. As it gives access to the one-particle reduced density matrix of the…

Kernel methods represent one of the most powerful tools in machine learning to tackle problems expressed in terms of function values and derivatives due to their capability to represent and model complex relations. While these methods show…

A recently proposed step-by-step procedure, to merge the low-energy physics of the $\pi$-bonds electrons of graphene, and quantum field theory on curved spacetimes, is recalled. The last step there is the proposal of an experiment to test a…

Collaborative filtering (CF) is a powerful recommender system that generates a list of recommended items for an active user based on the ratings of similar users. This paper presents a novel approach to CF by first finding the set of users…

We compare chemical abundances of Local Group dwarf spheroidals, obtained from recent UVES/VLT observations, and of high redshift Damped Lyman alpha systems (DLAs), corrected for dust effects. We focus, in particular, on the abundance ratio…

We proposed a formally exact, probabilistic method to assess the validity of the Thomas-Fermi potential for three-dimensional condensed matter systems where electron dynamics is constrained to the Fermi surface. Our method, which relies on…

Using the Thomas-Fermi approximation, we show that an interacting two dimensional electron gas may be described in terms of fractional exclusion statistics at zero and finite temperatures when the interaction has a short-range component. We…

Motivated by the issue of particle-hole symmetry for the composite fermion Fermi sea at the half filled Landau level, Dam T. Son has made an intriguing proposal [Phys. Rev. X {\bf 5}, 031027 (2015)] that composite fermions are Dirac…

These brief comments on the article in Phys. Rev. B 93, 155116 (2016), address an inadvertent misrepresentation of the capabilities of density functional theory (DFT) and of its local density approximation (LDA) in describing electronic and…

Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…

The variational determination of the two-fermion reduced density matrix is described for harmonically trapped, ultracold few-fermion systems in one dimension with equal spin populations. This is accomplished by formulating the problem as a…

Using full-potential density functional theory (DFT) calculations, we found a small asymmetry in the Fermi velocity of electrons and holes in graphene. These Fermi velocity values and their average were found to decrease with increasing…

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…

We introduce the semiclassical limit to electronic systems by taking the limit $\hbar\rightarrow 0$ in the solution of Schr\"odinger equations. We show that this limit is closely related to one type of strong correlation that is…

This paper, the fourth part of a series of papers on the arithmetic average (AA) density fusion approach and its application for target tracking, addresses the intricate challenge of distributed heterogeneous multisensor multitarget…

One of the major computational bottlenecks in one-body reduced density matrix (1RDM) functional theory is the evaluation of approximate 1RDM functionals and their derivatives. The reason is that more advanced approximate functionals are…