相关论文: Dielectric-Dependent Range-Separated Hybrid Functi…
Intelligent reflecting surface (IRS) has gained great attention for its ability to create favorable propagation environments. However, the power consumption of conventional IRSs cannot be ignored due to the large number of reflecting…
We present the frequency-dependant (dynamic) dielectric response of a group of topical polycrystalline zeolitic imidazolate-based metal-organic framework (MOF) materials in the extended infrared spectral region. Using synchrotron-based FTIR…
Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is a long-standing challenge for density functional theory. The recently proposed Wannier-localized optimally-tuned screened range-separated hybrid…
The Bethe-Salpeter equation (BSE) can provide an accurate description of low-energy optical spectra of insulating crystals - even when excitonic effects are important. However, due to high computational costs it is only possible to include…
We present a systematic assessment of the structural properties, the electronic density of states, the charge densities, and the phase stabilities of AgInSe$_2$ and AuInSe$_2$ using screened exchange hybrid density functional theory, and…
By incorporating the improved empirical atom-atom dispersion corrections from DFT-D3 [Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104], two long-range corrected (LC) hybrid density functionals are proposed.…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Based on the spectroscopic constants derived from highly accurate potential energy surfaces, the SeD radical is identified as a spectroscopic probe for measuring spatial and temporal variation of fundamental physical constants such as the…
We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to…
The main purpose of RGB-D salient object detection (SOD) is how to better integrate and utilize cross-modal fusion information. In this paper, we explore these issues from a new perspective. We integrate the features of different modalities…
Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving the Bethe-Salpeter equation (BSE) for electron-hole pairs…
Existing research provides statistical results on the sum of single-variate Fox-H functions to analyze the performance of diversity receivers and reconfigurable intelligent surfaces (RIS) based wireless systems. There is a research gap in…
In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{Ge_{2}Sb_{2}Te_{5}}$. We calculate the structural…
The accurate and efficient prediction of crack propagation in dielectric materials is a critical challenge in structural health monitoring and the design of smart systems. This work presents a hybrid modeling framework that combines an…
Kohn-Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn-Sham density functional theory (DFT) that works for strongly correlated systems. Here we test KSR for weak…
The macroscopic dielectric function in the random-phase-approximation without local field effect has been implemented using the local density approximation with an all electron, full-potential linear muffin-tin orbital basis-set. This…
Reconfigurable intelligent surfaces (RISs) have emerged as a spectrum- and energy-efficient technology to enhance the coverage of wireless communications within the upcoming 6G networks. Recently, novel extensions of this technology,…
A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchange with DFT functionals. In spite of their success, a major…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
X-ray absorption spectroscopy yields direct access to the electronic and geometric structure of hybrid inorganic-organic interfaces formed upon adsorption of complex molecules at metal surfaces. The unambiguous interpretation of…