Related papers: Range-Separated Hybrid Functional Pseudopotentials
Linear hybrid beamformer designs are conceived for the decentralized estimation of a vector parameter in a millimeter wave (mmWave) multiple-input multiple-output (MIMO) Internet of Things network (IoTNe). The proposed designs incorporate…
A new analytical potential energy surface (PES) has been constructed for H$_2^+$-He using a reproducing kernel Hilbert space (RKHS) representation from an extensive number of $ab initio$ energies computed at the multi-reference and full…
The Quantum Phase Difference Estimation (QPDE) algorithm, as an extension of the Quantum Phase Estimation (QPE), is a quantum algorithm designed to compute the differences of two eigenvalues of a unitary operator by exploiting the quantum…
We review two common numerical schemes for Coulomb potential evaluation that differ only in their radial part of the solutions in the spherical harmonic expansion (SHE). One is based on finite-difference method (FDM) while the other is…
The evolution of single-particle energies with varying isospin asymmetry in the shell model is an important issue when predicting changes in the shell structure for exotic nuclei. In many cases pseudospin partner levels, that are almost…
PbPdO$_2$, a ternary compound containing the lone-pair active ion Pb$^{2+}$ and the square-planar d$^8$ Pd$^{2+}$ ion, has attracted recent interest because of the suggestion that its electronic structure, calculated within density…
In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linearly through the pseudopotential. We discuss the accuracy and…
In this paper we propose a compositional framework for the construction of approximations of the interconnection of a class of stochastic hybrid systems. As special cases, this class of systems includes both jump linear stochastic systems…
A mixed supersymmetric-algebraic approach to construction of the minimum uncertainty coherent states of anharmonic oscillators is presented. It permits generating not only the well-known coherent states of the harmonic and Morse oscillators…
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the gaussian planewave (GPW) density fitting, our…
We establish that stabilization of a class of linear, hyperbolic partial differential equations (PDEs) with a large (nevertheless finite) number of components, can be achieved via employment of a backstepping-based control law, which is…
The fracture simulation of random particle reinforced composite structures remains a challenge. Current techniques either assumed a homogeneous model, ignoring the microstructure characteristics of composite structures, or considered a…
The random phase approximation (RPA) and the $GW$ approximation share the same total energy functional but RPA is defined on a restricted domain of Green's functions determined by a local Kohn-Sham (KS) potential. In this work, we perform…
Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…
Uncertainty quantification (UQ) has received much attention in the literature in the past decade. In this context, Sparse Polynomial chaos expansions (PCE) have been shown to be among the most promising methods because of their ability to…
Hybrid beamforming has been widely employed in mmWave communications such as vehicular-to-everything (V2X) scenarios, as a compromise between hardware complexity and spectral efficiency. However, the inherent coupling between analog and…
Conventional hybrid beamforming architectures are often compared with one another and with the fully-digital architecture under the same \emph{radiated} antenna power. However, the physically relevant budget is the power injected by the…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Large-scale multimodal contrastive learning has recently achieved impressive success in learning rich and transferable representations, yet it remains fundamentally limited by the uniform treatment of feature dimensions and the neglect of…
Polynomial chaos expansions (PCE) are well-suited to quantifying uncertainty in models parameterized by independent random variables. The assumption of independence leads to simple strategies for evaluating PCE coefficients. In contrast,…