相关论文: Interpolating moving least-squares methods for fit…
With a rapid increase in volume and complexity of data sets, there is a need for methods that can extract useful information, for example the relationship between two data sets measured for the same persons. The Partial Least Squares (PLS)…
Inversion codes are numerical tools used for the inference of physical properties from the observations. Despite their success, the quality of current spectropolarimetric observations and those expected in the near future presents a…
Highly accurate methods such as coupled cluster (CC) techniques can be used for periodic systems within the framework of the method of increments. Its extension to low-dimensional conducting system is considered. To demonstrate the…
Integral field spectroscopy (IFS) provides spatially resolved spectra, enabling detailed studies that address the physical and kinematic properties of the interstellar medium. A critical step in analyzing IFS data is the decomposition of…
Machine learning interatomic potentials (MLIPs) are one of the main techniques in the materials science toolbox, able to bridge ab initio accuracy with the computational efficiency of classical force fields. This allows simulations ranging…
The multi-layer multi-configuration time-dependent Hartree method (ML-MCTDH) is a highly efficient scheme for studying the dynamics of high-dimensional quantum systems. Its use is greatly facilitated if the Hamiltonian of the system…
Triply periodic minimal surfaces (TPMS) are a class of metamaterials with a variety of applications and well-known primitive morphologies. We present a new method for discovering novel microscale TPMS structures with exceptional…
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational…
In this paper, we present the isogeometric least-squares collocation (IGA-L) method, which determines the numerical solution by making the approximate differential operator fit the real differential operator in a least-squares sense. The…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
Multiresolution analyses based upon interpolets, interpolating scaling functions introduced by Deslauriers and Dubuc, are particularly well-suited to physical applications because they allow exact recovery of the multiresolution…
As a novel approach to flexibly adjust the wireless environment, reconfigurable intelligent surfaces (RIS) have shown significant application potential across various domains, including wireless communication, radar detection, and the…
As one of the most pressing challenges of the 21st century, global climate change demands a host of changes across at least four critical energy infrastructures: the electric grid, the natural gas system, the oil system, and the coal…
The electromagnetic (EM) features of reconfigurable intelligent surfaces (RISs) fundamentally determine their operating principles and performance. Motivated by these considerations, we study a single-input single-output (SISO) system in…
A large-scale MIMO (multiple-input multiple-output) system offers significant advantages in wireless communication, including potential spatial multiplexing and beamforming capabilities. However, channel estimation becomes challenging with…
A novel Material Point Method (MPM) is introduced for addressing frictional contact problems. In contrast to the standard multi-velocity field approach, this method employs a penalty method to evaluate contact forces at the discretised…
Point multipole expansions are widely used to gain physical insight into complex distributions of charges and to reduce the cost of computing interactions between such distributions. However, practical applications that typically retain…
We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…
In this paper we apply the INTERNODES method to solve second order elliptic problems discretized by Isogeometric Analysis methods on non-conforming multiple patches in 2D and 3D geometries. INTERNODES is an interpolation-based method that,…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…