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An overview of the Conquest linear scaling density functional theory (DFT) code is given, focussing particularly on the scaling behaviour on modern high- performance computing (HPC) platforms. We demonstrate that essentially perfect linear…

Following earlier work [Mehta, N.; Martin, J. M. L.; J. Chem. Theory Comput. 2022, 18, acs.jctc.2c00426] that showed how the slow basis set convergence of double hybrid density functional theory can be obviated by the use of F12 explicit…

The $\Delta$NO two-electron density matrix (2-RDM) and energy expression are derived from a multideterminantal wave function. The approximate $\Delta$NO 2-RDM is combined with an on-top density functional and a double-counting correction to…

Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…

This study focuses on the numerical discretization methods for the continuous-time discounted linear-quadratic optimal control problem (LQ-OCP) with time delays. By assuming piecewise constant inputs, we formulate the discrete system…

We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…

Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wavefunction-based methods. However, its…

This paper presents a new approach for 6DoF Direct LiDAR-Inertial Odometry (D-LIO) based on the simultaneous mapping of truncated distance fields on CPU. Such continuous representation (in the vicinity of the points) enables working with…

The large sparse linear systems arising from the finite element or finite difference discretization of elliptic PDEs can be solved directly via, e.g., nested dissection or multifrontal methods. Such techniques reorder the nodes in the grid…

Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…

In recent years, Low Earth Orbit (LEO) satellites have witnessed rapid development, with inference based on Deep Neural Network (DNN) models emerging as the prevailing technology for remote sensing satellite image recognition. However, the…

Field robotics in perceptually-challenging environments require fast and accurate state estimation, but modern LiDAR sensors quickly overwhelm current odometry algorithms. To this end, this paper presents a lightweight frontend LiDAR…

Orienting point clouds is a fundamental problem in computer graphics and 3D vision, with applications in reconstruction, segmentation, and analysis. While significant progress has been made, existing approaches mainly focus on watertight,…

Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…

A new technique of global optimization and its applications in particular to neural networks are presented. The algorithm is also compared to other global optimization algorithms such as Gradient descent (GD), Monte Carlo (MC), Genetic…

In today's era of smart cyber-physical systems, Deep Neural Networks (DNNs) have become ubiquitous due to their state-of-the-art performance in complex real-world applications. The high computational complexity of these networks, which…

This paper proposes a novel split learning architecture designed to exploit the cyclical movement of Low Earth Orbit (LEO) satellites in non-terrestrial networks (NTNs). Although existing research focuses on offloading tasks to the NTN…

Loop scheduling techniques aim to achieve load-balanced executions of scientific applications. Dynamic loop self-scheduling (DLS) libraries for distributed-memory systems are typically MPI-based and employ a centralized chunk calculation…

The demand for executing Deep Neural Networks (DNNs) with low latency and minimal power consumption at the edge has led to the development of advanced heterogeneous Systems-on-Chips (SoCs) that incorporate multiple specialized computing…

Deep neural networks are a promising solution for applications that solve problems based on learning data sets. DNN accelerators solve the processing bottleneck as a domain-specific processor. Like other hardware solutions, there must be…