相关论文: Interpolating moving least-squares methods for fit…

We investigate the endofullerene system $^3$He@C$_{60}$ with a four-dimensional Potential Energy Surface (PES) to include the three He translational degrees of freedom and C$_{60}$ cage radius. We compare MP2, SCS-MP2, SOS-MP2, RPA@PBE and…

Users' desire for enhanced performance drive the inevitable technological progress on vertical applications in wireless communication systems. To meet these demands, researchers vigorously investigate potential 6G and beyond technologies…

The Intrinsic Surface Finite Element Method (ISFEM) was recently proposed to solve Partial Differential Equations (PDEs) on surfaces. ISFEM proceeds by writing the PDE with respect to a local coordinate system anchored to the surface and…

One of the best tools we have in geophysical modelling is the ability to interpolate the horizontal geomagnetic field at the surface of the Earth. This is especially useful in regions, such as southern Africa, where there is a sparse array…

Parallel transmission has been a very promising candidate technology to mitigate the inevitable radio-frequency field inhomogeneity in magnetic resonance imaging (MRI) at ultra-high field (UHF). For the first few years, pulse design…

We propose an effective transfer-matrix method that allows a measurement of tunnelling correlation lengths that are orders of magnitude larger than the lattice extension. Combining this method with a particularly efficient implementation of…

The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…

Interpolation methodologies have been widely used within the domain of indoor positioning systems. However, existing indoor positioning interpolation algorithms exhibit several inherent limitations, including reliance on complex…

Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…

Plasmonic metasurfaces enable simultaneous control of the phase, momentum, amplitude and polarisation of light and hence promise great utility in realisation of compact photonic devices. In this paper, we demonstrate a novel chip-scale…

Shape completion is the problem of completing partial input shapes such as partial scans. This problem finds important applications in computer vision and robotics due to issues such as occlusion or sparsity in real-world data. However,…

We propose a simple scheme to estimate potential energy surface (PES) with which the accuracy can be easily controlled and improved up to the level of the density functional theory (DFT) calculations. It is based on a model selection within…

In reaction path optimization, such as the calculation of a minimum energy path (MEP) between given reactant and product configurations of atoms, it is advantageous to start with an initial guess where close proximity of atoms is avoided…

When matching parts of a surface to its whole, a fundamental question arises: Which points should be included in the matching process? The issue is intensified when using isometry to measure similarity, as it requires the validation of…

Physically accurate and mathematically tractable models are presented to characterize scattering and reflection properties of reconfigurable intelligent surfaces (RISs). We take continuous and discrete strategies to model a single patch and…

The interaction between two particles with shape or interaction anisotropy can be modeled using a pairwise potential energy function that depends on their relative position and orientation; however, this function is often challenging to…

Subspace identification methods (SIMs) have proven to be very useful and numerically robust for building state-space models. While most SIMs are consistent, few if any can achieve the efficiency of the maximum likelihood estimate (MLE).…

This paper presents two new adiabatic, global potential energy surfaces (PESs) for the two lowest $^3A'$ and $^3A''$ electronic states of the O($^3P$)+H$_2$ system. For each of these states, ab initio electronic energies were calculated for…

This paper is a computational bifurcation analysis of a non-linear partial differential equation (PDE) characterizing equilibrium configurations in Micro electromechanical Systems (MEMS). MEMS are engineering systems that utilize…

Multi-objective optimisation problems involve finding solutions with varying trade-offs between multiple and often conflicting objectives. Ising machines are physical devices that aim to find the absolute or approximate ground states of an…