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

Accurate measurements of the nanoscale electromechanical coupling in materials, including piezo and ferroelectrics, twisted 2D layers, and biological systems is of both fundamental scientific and applied importance. Piezoresponse Force…

An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…

Motivated by renal imaging studies that combine renogram curves with pharmacokinetic and demographic covariates, we propose Hybrid partial least squares (Hybrid PLS) for simultaneous supervised dimension reduction and regression in the…

We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…

Machine-learned interatomic potentials (MLIPs) are typically trained on datasets that encompass a restricted subset of possible input structures, which presents a potential challenge for their generalization to a broader range of systems…

This paper proposes a novel analytical framework, termed the Multiport Analytical Pixel Electromagnetic Simulator (MAPES). MAPES enables efficient and accurate prediction of the electromagnetic (EM) performance of arbitrary pixel-based…

The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict the…

Intelligent reflecting surface (IRS) is envisioned to become a key technology for the upcoming six-generation (6G) wireless system due to its potential of reaping high performance in a power-efficient and cost-efficient way. With its…

Potential energy surfaces of the hydrogen molecular ion H$_2^+$ in the Born-Oppenheimer approximation are computed by means of the Riccati-Pad\'e method (RPM). The convergence properties of the method are analyzed for different states. The…

Spatially inhomogeneous magnetic fields offer a valuable, non-visual information source for positioning. Among systems leveraging this, magnetic field-based simultaneous localization and mapping (SLAM) systems are particularly attractive.…

This paper proposes a communication model for multiuser multiple-input multiple-output (MIMO) systems based on large intelligent surfaces (LIS), where the LIS is modeled as a collection of tightly packed antenna elements. The LIS system is…

We present a combination of the incremental expansion of potential energy surfaces (PESs), known as n-mode expansion, with the incremental evaluation of the electronic energy in a many-body approach. The application of semi-local…

Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination…

The two most recently published potential energy surfaces (PESs) for the HeH$_2$ complex, the so-called MR (Muchnick and Russek) and BMP (Boothroyd, Martin, and Peterson) surfaces, are quantitatively evaluated and compared through the…

In this paper, a few dual least-squares finite element methods and their application to scalar linear hyperbolic problems are studied. The purpose is to obtain $L^2$-norm approximations on finite element spaces of the exact solutions to…

We introduce NeuralMLS, a space-based deformation technique, guided by a set of displaced control points. We leverage the power of neural networks to inject the underlying shape geometry into the deformation parameters. The goal of our…

The accurate description of molecule-surface interactions requires a detailed knowledge of the underlying potential-energy surface (PES). Recently, neural networks (NNs) have been shown to be an efficient technique to accurately interpolate…

Marching surfaces is a method for isosurface extraction and approximation based on a $G^1$ multi-sided patch interpolation scheme. Given a 3D grid of scalar values, an underlying curve network is formed using second order information and…

Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…

Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we introduce a semi-local framework for learning electrostatics…