Related papers: Enhanced angular overlap model for f-electron non-…
The $f$-electron materials have many unique properties under pressure, thus of great interest in high-pressure physics and related industrial fields. However, the $f$-electrons pose a substantial challenge to simulations since the electron…
A central theme in chemistry is the understanding of the mechanisms that drive chemical transformations. A well-known, highly cited mechanism in organometallic chemistry is the superexchange mechanism in which unpaired electrons on two or…
The nonlinear component of the optomechanical interaction between light and mechanical vibration promises many exciting classical and quantum mechanical applications, but is generally weak. Here we demonstrate enhancement of nonlinear…
This study is inspired by the recent development of "virtual material testing laboratory" in which the main equipment is a full field crystal plasticity modeling tool. Ample examples have demonstrated its applications to sheet forming…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
We propose an effective model on the basis of a $j$-$j$ coupling scheme to describe local $f$-electron states for realistic values of Coulomb interaction $U$ and spin-orbit coupling $\lambda$, for future development of microscopic theory of…
Causal inference in modern largescale systems faces growing challenges, including highdimensional covariates, multi-valued treatments, massive observational (OBS) data, and limited randomized controlled trial (RCT) samples due to cost…
We study the light propagation in one-dimensional photonic crystal via nonlinear Four Wave Mixing (FWM) process. The linear and nonlinear refractive indexes are approximated with the first Fourier harmonic term. A system of the nonlinear…
The training of foundational machine learning interatomic potentials (fMLIPs) relies on diverse databases with energies and forces calculated using ab initio methods. We show that fMLIPs trained on large datasets such as MPtrj, Alexandria,…
This paper serves as our first effort to develop a new triangular spectral element method (TSEM) on unstructured meshes, using the rectangle-triangle mapping proposed in the conference note [21]. Here, we provide some new insights into the…
The analysis of fields in periodic dielectric structures arise in numerous applications of recent interest, ranging from photonic bandgap (PBG) structures and plasmonically active nanostructures to metamaterials. To achieve an accurate…
Optical interferometry has dramatically advanced the development of modern science and technology. Here we introduce an interesting centroid evolution phenomenon of orbital angular momentum (OAM) interference fields with broken rotational…
Analyses in high energy physics aim to put the Standard Model---the commonly accepted theory---to test. For convincing conclusions, analysis methods are needed which offer an unambiguous comparison between data and theory while allowing…
We investigate the effect of orbital overlap on optical matrix elements in empirical tight-binding models. Empirical tight-binding models assume an orthogonal basis of (atomiclike) states and a diagonal coordinate operator which neglects…
Nanostructured plasmonic metal systems are known to enhance greatly variety of radiative and nonradiative optical processes, both linear and nonlinear, which are due to the interaction of an electron in a molecule or semiconductor with the…
It is demonstrated that, within the eikonal approach, the Coulomb corrections to the elastic electromagnetic non-flip and spin-flip proton--nucleus amplitudes are identical when the two amplitudes share the same exponential form factors.…
Space group theory is pivotal in the design of nanophotonics devices, enabling the characterization of periodic optical structures such as photonic crystals. The aim of this study is to extend the application of nonsymmorphic space groups…
Experimental realizations of charged ions and neutral atoms in overlapping traps are gaining increasing interest due to their wide research application ranging from chemistry at the quantum level to quantum simulations of solid-state…
Matrix elements between nonorthogonal Slater determinants represent an essential component of many emerging electronic structure methods. However, evaluating nonorthogonal matrix elements is conceptually and computationally harder then…
The reason behind the remarkable properties of High-Entropy Alloys (HEAs) is rooted in the diverse phases and the crystal structures they contain. In the realm of material informatics, employing machine learning (ML) techniques to classify…