Related papers: Study of Self-Interaction Errors in Density Functi…
Non-gravitational interactions between dark matter particles with strong scattering, but relatively small annihilation and dissipation, has been proposed to match various observables on cluster and group scales. In this paper, we present…
The electronic structures of the actinide elements U, Np, Pu, Am, Cm and Bk are investigated within the self-interaction corrected local spin density approximation. This method allows to describe a dual character of the 5f electrons, some…
We present theoretical tools for predicting and reducing the effects of atomic interactions in Bose-Einstein condensate (BEC) interferometry experiments. To address mean-field shifts during free propagation, we derive a robust scaling…
In this letter, we study the parameter estimation performance for monostatic downlink integrated sensing and communications (ISAC) systems. In particular, we analyze the mean squared error (MSE) lower bound for target sensing in the…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…
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…
We study model one-dimensional chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electrons (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite…
A major challenge in electrochemistry is to decouple the reactive intermediates of a catalytic cycle to optimise their energies independently. During the oxygen evolution reaction (OER), such energy interdependence results from the need to…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S$_1$ and T$_1$ states of a few N-heterocyclic fused ring molecules (popularly known as INVEST molecules) with an eye to identify a…
This paper presents the performance analysis of the self-interference cancellation (SIC) methods in full-duplex largescale multiple-input multiple-output systems. To mitigate selfinterference (SI), we assume that the full duplex-base…
Downlink spatial intercell interference cancellation (ICIC) is considered for mitigating other-cell interference using multiple transmit antennas. A principle question we explore is whether it is better to do ICIC or simply standard…
By using magnetization and small-angle neutron scattering (SANS) measurements, we have investigated the magnetic behavior of Mn_{1-x}Ir_{x}Si system to explore the effect of increased carrier density and spin-orbit interaction on the…
This article considers the application of Smoothness-Increasing Accuracy-Conserving (SIAC) filtering for the non-linear stabilization of discontinuous Galerkin (DG) discretizations via entropy correction. Upon constructing discrete filters…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
Self interacting dark matter (SIDM) provides us with a consistent solution to certain astrophysical observations in conflict with collision-less cold DM paradigm. In this work we estimate the shear viscosity $(\eta)$ and bulk viscosity…
We apply here a recently developed approach to compute the short distance corrections to scaling for the correlators of all primary operators of the critical two dimensional Ising model in a magnetic field. The essence of the method is 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…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…