Related papers: Polarizable Potentials For Metals: The Density Rea…
The observation of electric dipole moments (EDMs) in atomic systems due to parity and time-reversal violating (P,T-odd) interactions can probe new physics beyond the standard model and also provide insights into the matter-antimatter…
We present an integrated multiscale framework that combines the Density Matrix Renormalization Group (DMRG) with a polarizable fluctuating-charge (FQ) force field for the simulation of electronic excited states in solution. The method…
In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…
Electrical and electromagnetic (EM) methods can be diagnostic geophysical imaging tools for monitoring applications, such as carbon capture and storage or hydraulic fracturing. In these settings, it is common that steel-cased wells and…
Recently strong electric fields (up to 10^9 V/cm) have been discovered, which affect the neutrons moving in noncentrosymmetric crystals. Such fields allow new polarization phenomena in neutron diffraction and optics and provide, for…
We studied the dynamic effects of an electromagnetic(EM) wave with circular polarization on a two-level damped atom. The results demonstrate interesting ac Stark split of energy levels of damped atom. The split levels have different…
We introduce the first learning-based dense matching algorithm, termed Equirectangular Projection-Oriented Dense Kernelized Feature Matching (EDM), specifically designed for omnidirectional images. Equirectangular projection (ERP) images,…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
Electronic open-shell ground-state properties of selected alkali-metal (AM) - alkaline-earth-metal (AEM) polar molecules are investigated. We determine potential energy curves of the 2{\Sigma}+ ground state at the coupled-cluster singles…
Background: Octupole-deformed nuclei, such as that of $^{225}$Ra, are expected to amplify observable atomic electric dipole moments (EDMs) that arise from time-reversal and parity-violating interactions in the nuclear medium. In 2015, we…
The electromagnetic polarizabilities are fundamental properties of the proton that characterize its response to an external EM field. The generalization of the EM polarizabilities to non-zero four-momentum transfer opens up a powerful path…
The virtual element method (VEM) allows discretization of elasticity and plasticity problems with polygons in 2D and polyhedrals in 3D. The polygons (and polyhedrals) can have an arbitrary number of sides and can be concave or convex. These…
Molecular dynamics simulation study based on the EAM potential is carried out to investigate the effect of pressure on the rapid solidification of Aluminum. The radial distribution function is used to characterize the structure of the Al…
We demonstrate the polarization of electron orbital angular momentum (OAM) in neutral atoms by integrating the Zeeman effect with attosecond transient absorption spectroscopy (ATAS). Using density matrix simulations, we show that in a…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
A polarization-aware direction-of-arrival (DoA) detection scheme is conceived that leverages the intrinsic vector sensitivity of a single Rydberg atomic vapor cell to achieve quantum-enhanced angle resolution. Our core idea lies in the fact…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Solid-state electrolytes, by enabling lithium metal anodes, may significantly increase the energy density of current lithium-ion batteries. However, similar to their liquid counterparts, these hard and stiff electrolytes can still be…
We present a study on the transport and materials properties of aluminum spanning from ambient to warm dense matter conditions using a machine-learned interatomic potential (ML-IAP). Prior research has utilized ML-IAPs to simulate phenomena…
We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…