Related papers: Study of Self-Interaction Errors in Density Functi…
The Strongly Constrained and Appropriately Normed (SCAN) functional is a non-empirical meta-generalized-gradient approximation (meta-GGA) functional that satisfies all the known constraints that a meta-GGA functional can, but it also…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
Scalar coupling constant (SCC) plays a key role in the analysis of three-dimensional structure of organic matter, however, the traditional SCC prediction using quantum mechanical calculations is very time-consuming. To calculate SCC…
We present calculations of magnetic exchange interactions and critical temperature T_c in Mn:GaAs, Cr:GaAs and Cr:GaN. The local spin density approximation is combined with a linear-response technique to map the magnetic energy onto a…
The semistochastic heat-bath configuration interaction (SHCI) method is a selected configuration interaction plus perturbation theory method that has provided near-full configuration interaction (FCI) levels of accuracy for many systems…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…
The first and second mode stress intensity factors (SIFs) of a contact problem between a half-plane with an edge crack and an asymmetric tilted wedge were obtained using experimental method of Digital Image Correlation (DIC). In this…
Magnetic exchange interactions govern the macroscopic magnetic behavior of solids and underpin both fundamental spin phenomena and emerging technologies. The accurate and efficient determination of these interactions is therefore critical…
This work studies the problems of channel estimation and beamforming for active reconfigurable intelligent surface (RIS)-assisted multiple-input multiple-output (MIMO) communication, incorporating the mutual coupling (MC) effect through an…
We proposed a simple and efficient modular single-source surface integral equation (SS-SIE) formulation for electromagnetic analysis of arbitrarily connected penetrable and perfectly electrical conductor (PEC) objects in two-dimensional…
A theoretical study was conducted on the impact of electron and positron impact ionization of excited hydrogen atoms that were in the 3s state; this study was conducted within the First-Born Approximation (FBA), which provides an analytical…
Sparse channel estimation problem is one of challenge technical issues in stable broadband wireless communications. Based on square error criterion (SEC), adaptive sparse channel estimation (ASCE) methods, e.g., zero-attracting least mean…
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…
Cu(pyz)(NO3)2 is a quasi one-dimensional molecular antiferromagnet that exhibits three dimensional long-range magnetic order below TN=110 mK due to the presence of weak inter-chain exchange couplings. Here we compare calculations of the…
We investigate the electronic structure of a planar mononuclear Cu-based molecule [Cu(C$_6$H$_4$S$_2$)$_2$]$^z$ in two oxidation states ($z$$=$$-2$, $-$1) using density-functional theory (DFT) with Fermi-L\"owdin orbital (FLO)…
In this letter, we propose a modified version of Fast Independent Component Analysis (FICA) algorithm to solve the self-interference cancellation (SIC) problem in In-band Full Duplex (IBFD) communication systems. The complex mixing problem…
We present a new formulation of the time-dependent self-interaction correction (TDSIC). It is derived variationally obeying explicitly the constraints on orthonormality of the occupied single-particle orbitals. The thus emerging rather…
This paper proposes the joint use of digital self-interference cancellation (DSIC) and spatial suppression to mitigate far-field self-interference (SI) in full-duplex multiple-input multiple-output (MIMO) systems. Far-field SI, caused by…
The accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many more. Quantum diffusion Monte Carlo (DMC) and coupled cluster…
Combined measurements of normal and inverted Hanle effects in CoFe/MgO/semiconductor (SC) contacts reveal the effect of spin relaxation rate on the interfacial spin depolarization (ISD) from local magnetic fields. Despite the similar…