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

Using detailed exact results on pair-correlation functions of Z-invariant Ising models, we can write and run algorithms of polynomial complexity to obtain wavevector-dependent susceptibilities for a variety of Ising systems. Reviewing…

The International Linear Collider (ILC) is a project of an electron-positron (e+e-) linear collider with the centre-of-mass energy of 200-500 GeV. Monolithic Active Pixel Sensors (MAPS) are one of the proposed silicon pixel detector…

We assess the accuracy of six universal machine-learned interatomic potentials (MLIPs) for predicting the temperature and pressure response of materials by molecular dynamics simulations. Accuracy is evaluated across 13 diverse materials…

We show how perceptual embeddings of the visual system can be constructed at inference-time with no training data or deep neural network features. Our perceptual embeddings are solutions to a weighted least squares (WLS) problem, defined at…

We introduce an efficient and scalable method for density-based multi-material topology optimization, integrating classical mirror descent techniques with point-wise polytopal design constraints. Such constraints arise naturally in this…

We propose a method that exploits sparse representation of potential energy surfaces (PES) on a polynomial basis set selected by compressed sensing. The method is useful for studies involving large numbers of PES evaluations, such as the…

We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-state potential energy curves for a range of small molecules and compare the results with full configuration interaction. We show that the MCCI…

Multiple penalized least squares (MPLS) models are a flexible approach to find adaptive least squares solutions required to be simultaneously sparse and smooth. This is particularly important when addressing real-life inverse problems where…

Three different displacement based finite element formulations over arbitrary polygons are studied in this paper. The formulations considered are: the conventional polygonal finite element method (FEM) with Laplace interpolants, the…

An $hp$ version of interface penalty finite element method ($hp$-IPFEM) is proposed for elliptic interface problems in two and three dimensions on unfitted meshes. Error estimates in broken $H^1$ norm, which are optimal with respect to $h$…

Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…

Spatial multiplexing plays a significant role in improving the capacity of multiple-input multiple-output (MIMO) communication systems. To improve the spectral efficiency (SE) of a point-to-point MIMO system, we exploit the channel…

Despite its evanescent nature, statistical power is crucial for planning Partial Least Squares Structural Equation Modelling (PLS-SEM) studies. This brief paper introduces PLS-SEM-power, a Shiny Application and R package that implements the…

This letter aims at resolving the issues raised in the recent short communication [1] and answered by [2] by proposing a systematic approximation scheme based on non-mapped shape functions, which both allows to fully exploit the unique…

We introduce a new paradigm for immersed finite element and isogeometric methods based on interpolating function spaces from an unfitted background mesh into Lagrange finite element spaces defined on a foreground mesh that captures the…

We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…

Gross-Oliveira-Kohn density functional theory (GOK-DFT) for ensembles is in principle very attractive, but has been hard to use in practice. A novel, practical model based on GOK-DFT for the calculation of electronic excitation energies is…

We introduce and analyze a lower envelope method (LEM) for the tracking of interfaces motion in multiphase problems. The main idea of the method is to define the phases as the regions where the lower envelope of a set of functions coincides…

We employ a simple and mostly accurate dimensional interpolation formula using dimensional limits $D=1$ and $D=\infty$ to obtain $D=3$ ground-state energy of metallic hydrogen. We also present results describing the phase transitions for…

A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level \textit{ab initio} theory. The PES, CBS-F12$^{\,\mathrm{HL}}$, reproduces all four fundamental term values…