相关论文: Importance of self-interaction-error removal in de…

Static correlation error(SCE) inevitably emerges when a dissociation of a covalent bond is described with a conventional denstiy-functional theory (DFT) for electrons. SCE gives rise to a serious overshoot in the potential energy at the…

In this study, we examine the interactions of low- to intermediate-energy electrons (0$-$45 eV) with carbonyl sulfide (OCS). These collisions lead to the formation of several anionic fragments, including C$^-$, O$^-$, S$^-$, and SO$^-$.…

We derive a method to improve particle identification (PID) at high transverse momentum ($p_T$) using the relativistic rise of the ionization energy loss ($rdE/dx$) when charged particles traverse the Time Projection Chamber (TPC) at STAR.…

Purpose: Deformable image registration (DIR) is critical in adaptive radiation therapy (ART) to account for anatomical changes. Conventional intensity-based DIR methods often fail when image intensities differ. This study evaluates a hybrid…

The LDA-1/2 method expands Slater's half occupation technique to infinite solid state materials by introducing a self-energy potential centered at the anions to cancel the energy associated with electron-hole self-interaction. To avoid an…

Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…

An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…

We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using density functional theory within a unified 48-atom supercell…

In next-generation wireless communications systems, accurate sparse channel estimation (SCE) is required for coherent detection. This paper studies SCE in terms of adaptive filtering theory, which is often termed as adaptive channel…

Anomalous behaviour of the excess entropy ($S_e$) and the associated scaling relationship with diffusivity are compared in liquids with very different underlying interactions but similar water-like anomalies: water (SPC/E and TIP3P models),…

Millimeter wave (mmWave) full-duplex (FD) is a promising technique for improving capacity by maximizing the utilization of both time and the rich mmWave frequency resources. Still, it has restrictions due to FD self-interference (SI) and…

Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but density-corrected DFT (DC-DFT) separates these two. We…

The traditional methods of image assessment, such as mean squared error (MSE), signal-to-noise ratio (SNR), and Peak signal-to-noise ratio (PSNR), are all based on the absolute error of images. Pearson's inner-product correlation…

Basis set incompleteness error (BSIE) is a common source of error in quantum chemistry (QC) calculations, but it has not been comprehensively studied in fixed-node Diffusion Monte Carlo (FN-DMC) calculations. FN-DMC, being a projection…

High concentration agricultural facilities such as vertical farms or plant factories consider hydroponic techniques as optimal solutions. Although closed-system dramatically reduces water consumption and pollution issues, it has ion-ratio…

The surface integral method for estimating ionic-covalent interactions in diatomic systems been successful in producing cross sections for mutual neutralisation (MN) in reasonable agreement with experimental results for branching fractions…

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…

Channel estimation (CE) plays a key role in reconfigurable intelligent surface (RIS)-aided multiple-input multiple-output (MIMO) communication systems, while it poses a challenging task due to the passive nature of RIS and the cascaded…

The Slater-type F12 geminal lengthscales originally tuned for the second-order M{\o}ller-Plesset F12 method are too large for higher-order F12 methods formulated using the SP (diagonal fixed-coefficient spin-adapted) F12 ansatz. The new…

This work investigates a full-duplex (FD)-enhanced Rate-Splitting Multiple Access (RSMA) system under practical constraints, including imperfect channel state information (CSI) and successive interference cancellation (SIC). We derive…