Related papers: Study of Self-Interaction Errors in Density Functi…
We present a novel theoretical scheme for orbital relaxation in configuration interaction singles (CIS) based on a perturbative treatment of its electronic Hessian, whose analytical derivation is also established in this work. The proposed…
In this paper, we have studied electron correlation and Gaunt interaction effects in ionization potentials (IPs) and hyperfine constants A of 2p$^2P_{1/2}$ and 2p$^2P_{3/2}$ states along with the fine structure splitting (FSS) between them…
One of the main obstacles in full-duplex radios is analog-to-digital converter (ADC) saturation on a receiver due to the strong self-interference (SI). To solve this issue, researchers have proposed two different types of analog…
We calculate Heisenberg-type magnetic exchange interactions for SrMnO$_3$ under isotropic volume expansion using an approach that is based on total energy variations due to infinitesimal spin rotations around a given reference state. Our…
Reconfigurable intelligent surface (RIS) is a promising candidate technology of the upcoming Sixth Generation (6G) communication system for its ability to provide unprecedented spectral and energy efficiency increment through passive…
Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In this Perspective, we review and benchmark methods capable of…
In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that…
Inelastic neutron scattering (INS) provides direct insights into microscopic magnetic interactions in crystalline materials, making it a valuable experimental technique in condensed matter physics and materials science. These interactions…
Individual magnetic molecules are promising building blocks for quantum technologies because of their chemical tunability, nanoscale dimensions, and ability to self-assemble into ordered arrays. However, harnessing their properties in…
We investigate the universality class of the finite-temperature phase transition of the two-dimensional Ising model with the algebraically decaying ferromagnetic long-range interaction, $J_{ij} = |\vec{r}_i -\vec{r}_j|^{-(d+\sigma)}$, where…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
Auto-Encoder based deep subspace clustering (DSC) is widely used in computer vision, motion segmentation and image processing. However, it suffers from the following three issues in the self-expressive matrix learning process: the first one…
We identify a magnetoelectric correction that completes the theoretical description of spin splitting (SS) in magnetic systems. Derived from the Dirac equation, this term couples local magnetic moments to the scalar electric potential,…
The physical origin of the so-called chirality-induced spin selectivity (CISS) effect has puzzled experimental and theoretical researchers over the past few years. Early experiments were interpreted in terms of unconventional spin-orbit…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…
We investigate self-organized criticality in a two-dimensional electron gas (2DEG) by introducing a lattice-based model that incorporates electron-electron interactions through the concept of coherence length. Our numerical simulations…
Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…
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…