相关论文: Importance of self-interaction-error removal in de…
We investigate isospin-symmetry breaking effects in the sd-shell region with large-scale shell-model calculations, aiming to understand the recent anomalies observed in superallowed Fermi beta-decay. We begin with calculations of Coulomb…
We apply the renormalized singles with correlation (RSc) Green's function in the $GW$ approximation to calculate accurate quasiparticle (QP) energies and orbitals. The RSc Green's function includes all orders of singles contributions from…
We propose a simplification of the Optimized Effective Potential (OEP) applied to the Self Interaction Correction (SIC) scheme of Density Functional Theory (DFT). The new scheme fulfills several key formal properties and turns out to be…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
In share wave elastography (SWE), the aim is to measure the velocity of shear waves, however unwanted compression waves and bulk tissue motion pose challenges in evaluating tissue stiffness. Conventional approaches often struggle to…
Non-ionising energy loss of radiation produces point defects and defect clusters in silicon, which result in a signifcant degradation of sensor performance. In this contribution results from TSC (Thermally Stimulated Current) defect…
Motion of a single electron in a disordered alloy and or interacting electrons systems such as magnetic materials, strongly correlated systems and superconductors is replaced by motion of that in an effective medium which is denoted by…
Alkali-metal optically-pumped magnetometers are prone to inaccuracies arising from the overlap of the average F = I + 1/2 and F = I - 1/2 ground-state Zeeman resonances. We employ density-matrix simulations and experiments to investigate…
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…
In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the…
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
Underwater image enhancement (UIE) techniques aim to improve visual quality of images captured in aquatic environments by addressing degradation issues caused by light absorption and scattering effects, including color distortion, blurring,…
Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
In previous work we developed a new statistical method for calculating the individual activities of ions including the association of ions. Here we study multi-particle electrostatic interactions connected within higher cluster integrals…
The SEparator for CApture Reactions (SECAR) is a next-generation recoil separator system at the Facility for Rare Isotope Beams (FRIB) designed for the direct measurement of capture reactions on unstable nuclei in inverse kinematics. To…
In this paper, we scrutinize the ability of seniority-zero wavefunction-based methods to model different types of non-covalent interactions, such as hydrogen bonds, dispersion, and mixed non-covalent interactions as well as prototypical…
Water is a polar solvent and hence supports the bulk dissociation of itself and its solutes into ions, and the re-association of these ions into neutral molecules in a dynamic equilibrium, e.g., ${\rm H_2O_2}\leftrightharpoons {\rm…
We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatically decomposed contributions to the electronic correlation…