Related papers: Localized Orbital Scaling Correction for Systemati…

The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…

This review is intended to give a pedagogical and unified view on the subject of the statistics and scaling of physical quantities in disordered electron systems at very low temperatures. Quantum coherence at low temperatures and randomness…

We give the first mathematically rigorous justification of the Local Density Approximation in Density Functional Theory. We provide a quantitative estimate on the difference between the grand-canonical Levy-Lieb energy of a given density…

We performed numerical calculations of the local density of states (LDOS) at disorder induced localization-delocalization transitions. The LDOS defines a spatial measure for fixed energy and a spectral measure for fixed position. At the…

A recently proposed local self-interaction correction (LSIC) method [Zope \textit{et al.} J. Chem. Phys., 2019,{\bf 151}, 214108] when applied to the simplest local density approximation provides significant improvement over standard…

The uncertainty quantification and error control of classifiers are crucial in many high-consequence decision-making scenarios. We propose a selective classification framework that provides an indecision option for any observations that…

The Fluid Antenna System (FAS) overcomes the spatial degree-of-freedom limitations of conventional static antenna arrays in wireless communications.This capability critically depends on acquiring full Channel State Information across all…

Multisite local orbitals, which are formed from linear combinations of pseudo-atomic orbitals from a target atom and its neighbor atoms, have been introduced in the large-scale density functional theory calculation code CONQUEST. Multisite…

While density functional theory (DFT) is widely applied for its combination of cost and accuracy, corrections (e.g., DFT+U) that improve it are often needed to tackle correlated transition-metal chemistry. In principle, the functional form…

Many approximations within density-functional theory spuriously predict that a many-electron system can dissociate into fractionally charged fragments. Here, we revisit the case of dissociated diatomic molecules, known to exhibit this…

We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…

Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…

We introduce a novel spatial discretization technique for the reliable and efficient simulation of magnetization dynamics governed by the Landau-Lifshitz (LL) equation. The overall discretization error is systematically decomposed into…

Colocalization analysis aims to study complex spatial associations between bio-molecules via optical imaging techniques. However, existing colocalization analysis workflows only assess an average degree of colocalization within a certain…

The charge delocalization error, besides nondynamic correlation, has been a major challenge to density functional theory. Contemporary functionals undershoot the dissociation of symmetric charged dimers A2+, a simple but stringent test,…

Image restoration of biological structures in microscopy poses unique challenges for preserving fine textures and sharp edges. While recent GAN-based image restoration formulations have introduced frequency-domain losses for natural images,…

We analyze the density field of galaxies observed by the Sloan Digital Sky Survey (SDSS)-III Baryon Oscillation Spectroscopic Survey (BOSS) included in the SDSS Data Release Nine (DR9). DR9 includes spectroscopic redshifts for over 400,000…

Orthogonal Time Frequency Space (OTFS) modulation exploits the sparsity of Delay-Doppler domain channels, making it highly effective in high-mobility scenarios. Its accurate channel estimation supports integrated sensing and communication…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…