相关论文: Dispersion without many-body density distortion: A…

Diffusion of symmetric diblock copolymer chains in macroscopically oriented lamellar block copolymers are studied in a molecular dynamics simulation. Results for diffusion constant both parallel $D_\parallel$ and perpendicular $D_\perp$ to…

Numerical simulation of nonlinear elastic wave propagation in solids with cracks is indispensable for decoding the complicated mechanisms associated with the nonlinear ultrasonic techniques in Non-Destructive Testing (NDT). Here, we…

Goodness-of-fit statistics are used to quantitatively establish the compatibility of CMB anisotropy predictions in a wide range of DMR-normalized, open and spatially-flat $\Lambda$, CDM cosmogonies with the set of all presently available…

We present a local formulation for 2D Discrete Exterior Calculus (DEC) similar to that of the Finite Element Method (FEM), which allows a natural treatment of material heterogeneity (element by element). It also allows us to deduce, in a…

By using the transfer matrix approach, we investigate the asymptotic behavior of the entropy of flexible chains with $M$ monomers each placed on stripes. In the limit of high density of monomers, we study the behavior of the entropy as a…

Diffusion models have shown remarkable empirical success in sampling from rich multi-modal distributions. Their inference relies on numerically solving a certain differential equation. This differential equation cannot be solved in closed…

Motivation: Accurate estimation of false discovery rate (FDR) of spectral identification is a central problem in mass spectrometry-based proteomics. Over the past two decades, target decoy approaches (TDAs) and decoy-free approaches (DFAs),…

This paper presents a systematic study of applying composite method approximations with locally dense basis sets (LDBS) to efficiently calculate NMR shielding constants in small and medium-sized molecules. The pcSseg-n series of basis sets…

Coupling the output of a source quantum system into a target quantum system is easily treated by cascaded systems theory if the intervening quantum channel is dispersionless. However, dispersion may be important in some transfer protocols,…

Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…

With a novel 3D discrete-element method specially developed with adhesive contact mechanics, random loose packings of uniform spherical micron-sized particles are fully investigated. The results show that large velocity, large size or weak…

This paper proposes a spectrum-efficient nonorthogonal affine frequency division multiplexing (AFDM) waveform for reliable high-mobility communications in the upcoming sixth-generation (6G) mobile systems. Our core idea is to introduce a…

In this article we consider the widely used immersed finite element method (IFEM), in both explicit and implicit form, and its relationship to our more recent one-field fictitious domain method (FDM). We review and extend the formulation of…

We develop analytical tools and numerical methods for time evolving the total density matrix of the finite-size Anderson model. The model is composed of two finite metal grains, each prepared in canonical states of differing chemical…

We study the a, b and c coefficients of the isobaric-multiplet mass equation using a macroscopic-microscopic approach developed by P. Moeller and his collaborators in ADNDT 59, 185 (1995) and ADNDT 109-110, 1 (2016). We show that already…

Modern machine learning (ML) models of chemical and materials systems with billions of parameters require vast training datasets and considerable computational efforts. Lightweight kernel or decision tree based methods, however, can be…

The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…

The determination of depth profiles across interfaces is of primary importance in many scientific and technological areas. Photoemission spectroscopy is in principle well suited for this purpose, yet a quantitative implementation for…

Diffusion models (DMs) have been adopted across diverse fields with its remarkable abilities in capturing intricate data distributions. In this paper, we propose a Fast Diffusion Model (FDM) to significantly speed up DMs from a stochastic…

The present article is concerned scattered data approximation for higher dimensional data sets which exhibit an anisotropic behavior in the different dimensions. Tailoring sparse polynomial interpolation to this specific situation, we…