相关论文: Dielectric-Dependent Range-Separated Hybrid Functi…

The optical spectra of CeO2 have been systematically investigated using three first-principles computational approaches for comparison, namely, the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional, HSE+\emph{U}, and…

Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew. For large and chemically diverse benchmarks such as…

The accuracy of one-shot $G_0W_0$ and Bethe-Salpeter equation (BSE) calculations depends strongly on the underlying starting-point eigensystem, which is commonly obtained from a mean-field density-functional approximation. Range-separated…

This work presents a new class of hybrid density functional theory (DFT) approximations, incorporating nonlocal exact exchange in predefined states such as core atomic orbitals (AOs). These projected hybrid density functionals are a…

Transition metal (TM) oxides play an increasingly important role in technology today including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic…

Intelligent reflective surfaces (IRSs) are invoked for improving both spectral efficiency (SE) and energy efficiency (EE). Specifically, an IRS-aided multiple-input multiple-output network is considered, where the performance of randomly…

Density functional theory (DFT) offers an exceptional balance between accuracy and efficiency, but practical density functional approximations face an unavoidable trade-off among simplicity, accuracy, and transferability. A systematic…

Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…

We use shear-mode Raman imaging to track ferroelectric switching in multilayer 3$R$-MoS$_2$. Within a single flake, mechanically segmented regions respond independently and follow distinct pathways. Partially polarized end states indicate…

Hybrid reconfigurable intelligent surfaces (HRIS) enhance wireless systems by combining passive reflection with active signal amplification. However, jointly optimizing the transmit beamforming with the HRIS reflection and amplification…

We introduce a novel ridge detection algorithm for time-frequency (TF) analysis, particularly tailored for intricate nonstationary time series encompassing multiple non-sinusoidal oscillatory components. The algorithm is rooted in the…

Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…

Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…

Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…

This paper introduces Spectral Incoherent Diffractive Imaging (SIDI) as a novel method for achieving dark-field imaging of nanostructures with heterogeneous oxidation states. With SIDI, shifts in photoemission profiles can be spatially…

We demonstrate the accuracy of the hybrid functional HSE06 for computing band offsets of semiconductor alloy heterostructures. The highlight of this study is the computation of conduction band offsets with a reliability that has eluded…

We construct range-separated double-hybrid schemes which combine coupled-cluster or random-phase approximations with a density functional based on a two-parameter Coulomb-attenuating-method-like decomposition of the electron-electron…

We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…

Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…

The low energy band structure near the band gap determines the electrical performance of thermoelectric materials. Here, by using the hybrid-density functional theory (hybrid-DFT) calculations, we calculate the low energy band structure of…