Related papers: The dynamic parallel distribution algorithm for hy…
We investigate the performance of the range-separated hybrid (RSH) scheme, which combines long-range Hartree-Fock (HF) and a short-range density-functional approximation (DFA), for calculating photoexcitation/photoionization spectra of the…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
We are concerned in designing a suitable numerical scheme based on the equal-order hybrid high-order (HHO) method for the linear parabolic integro-differential equations. The spatial discretization is made using the equal-order HHO method…
Spatial reaction-diffusion models have been employed to describe many emergent phenomena in biological systems. The modelling technique most commonly adopted in the literature implements systems of partial differential equations (PDEs),…
State-of-the-art simulation tools for non-equilibrium quantum transport systems typically take the current-carrier occupations to be described in terms of equilibrium distribution functions characterised by two different electro-chemical…
We present an extensive review of the two-dimensional finite difference Hartree--Fock (FD HF) method, and present its implementation in the newest version of X2DHF, the FD HF program for atoms and diatomic molecules. The program was…
The extreme requirements for high reliability and low latency in the upcoming Sixth Generation (6G) wireless networks are challenging the design of multi-hop wireless transport networks. Inspired by the advent of the virtualization concept…
We introduce a new approach in distributed deep learning, utilizing Geoffrey Hinton's Forward-Forward (FF) algorithm to speed up the training of neural networks in distributed computing environments. Unlike traditional methods that rely on…
Intelligent reflecting surface (IRS) is an emerging key technology for the fifth-generation (5G) and beyond wireless communication systems to provide more robust and reliable communication links. In this paper, we propose a mixed dual-hop…
This paper proposes a parallel numerical algorithm to simulate the flow and the transport in a discrete fracture network taking into account the mass exchanges with the surrounding matrix. The discretization of the Darcy fluxes is based on…
We present new methods for radiative transfer on hierarchial grids. We develop a new method for calculating the scattered flux that employs the grid structure to speed up the computation. We describe a novel subiteration algorithm that can…
Dynamic operating envelopes (DOEs) have been introduced in recent years as a means to manage the operation of distributed energy resources (DERs) within the network operational constraints. DOEs can be used by network operators to…
A formulation for the efficient calculation of the electromagnetic retarded potential generated by time-dependent electron density in the context of real-time time dependent density functional theory (RT-TDDFT) is presented. The electron…
In periodic systems, the Hartree-Fock (HF) exchange energy exhibits the slowest convergence of all HF energy components as the system size approaches the thermodynamic limit. We demonstrate that the recently proposed staggered mesh method…
In density functional theory (DFT), exact constraints, fundamental mathematical properties of the exchange-correlation (XC) energy and its underlying XC hole, along with paradigm systems such as the uniform electron gas and the hydrogen…
In this work, we present a parallel, fully-distributed finite element numerical framework to simulate the low-frequency electromagnetic response of superconducting devices, which allows to efficiently exploit HPC platforms. We select the…
Hybrid high-order (HHO) methods are numerical methods characterized by several interesting properties such as local conservativity, geometric flexibility and high-order accuracy. Here, HHO schemes are studied for the space…
This paper proposes a new algorithm, named Householder Dice (HD), for simulating dynamics on dense random matrix ensembles with translation-invariant properties. Examples include the Gaussian ensemble, the Haar-distributed random orthogonal…
Channel estimation for massive multiple-input multiple-output (MIMO) systems is fundamentally constrained by excessive pilot overhead and high estimation latency. To overcome these obstacles, recent studies have leveraged deep generative…