相关论文: Dielectric-Dependent Range-Separated Hybrid Functi…
Differentiable programming has facilitated numerous methodological advances in scientific computing. Physics engines supporting automatic differentiation have simpler code, accelerating the development process and reducing the maintenance…
Biological cells can be treated as composites of graded material inclusions. In addition to biomaterials, graded composites are important in more traditional materials science. In this article, we investigate the electrorotation (ER)…
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…
Distributed phased Multiple-Input Multiple-Output (phased-MIMO) radar systems have attracted wide attention in target detection and tracking. However, the phase-shifting circuits in phased subarrays contribute to high power consumption and…
Reconfigurable intelligent surface (RIS) has emerged as a cost- and energy-efficient solution to enhance the wireless communication capacity. However, recent studies show that a very large surface is required for a RIS-assisted…
Semiconducting two-dimensional materials and their heterostructures gained a lot of interest for applications as well as fundamental studies due to their rich optical properties. Assembly in van der Waals heterostacks can significantly…
We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. We show how to improve the short-range…
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…
We present the hybrid opacity code SCO-RCG which combines statistical approaches with fine-structure calculations. Radial integrals needed for the computation of detailed transition arrays are calculated by the code SCO (Super-configuration…
In this letter, we investigate a cell-free network aided by hybrid reconfigurable intelligent surfaces (RISs), which consists of a mixture of passive and active elements that are capable of amplifying and reflecting the incident signal. To…
We explore the merits of linear-response range-separated time-dependent density-functional theory (TDDFT) for the calculation of photoionization spectra. We consider two variants of range-separated TDDFT, namely the timedependent…
Structural, electronic and optical properties of Cu2ZnSn(SxSe1-x)4 semiconductors are studied theoretically for different concentration of S and Se anions. The optical properties are calculated at three levels of theory, in the generalized…
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects,…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
Using the strongly constrained and appropriately normed (SCAN) and SCAN+U approximations for describing electron exchange-correlation (XC) within density functional theory, we investigate the oxidation energetics, lattice constants, and…
By incorporating the nonempirical SCAN semilocal density functional [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)] in the underlying expression of four existing hybrid and double-hybrid models, we propose one hybrid…
Side information fusion for sequential recommendation (SR) aims to effectively leverage various side information to enhance the performance of next-item prediction. Most state-of-the-art methods build on self-attention networks and focus on…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…