Related papers: A method for accurate electron-atom resonances: Th…
Quantum information protocols utilizing atomic ensembles require preparation of a coherent spin state (CSS) of the ensemble as an important starting point. We investigate the magneto-optical resonance method for characterizing a spin state…
We propose an experimental scheme for performing sensitive, high-precision laser spectroscopy studies on fast exotic isotopes. By inducing a step-wise resonant ionization of the atoms travelling inside an electric field and subsequently…
This paper is devoted to the numerical symplectic approximation of the charged-particle dynamics (CPD) with arbitrary electromagnetic fields. By utilizing continuous-stage methods and exponential integrators, a general class of symplectic…
Radio maps (RMs) provide a spatially continuous description of wireless propagation, enabling cross-layer optimization and unifying communication and sensing for integrated sensing and communications (ISAC). However, constructing…
We develop a simple model of shape resonances in electron-molecule collisions that is based on the modified effective-range expansion and analytical solutions of the Schrodinger equation for the long-range part of the interaction potential.…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
We present simulations and analytic calculations of the electromagnetic microwave fields of coplanar waveguide (CPW) resonators in the vicinity of highly conducting metallic samples. The CPW structures are designed with the aim of…
We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a…
Understanding and controlling decoherence in open quantum systems is of fundamental interest in science, while achieving long coherence times is critical for quantum information processing. Although great progress was made for individual,…
Crystal Structure Prediction (CSP) of molecular crystals plays a central role in applications, such as pharmaceuticals and organic electronics. CSP is challenging and computationally expensive due to the need to explore a large search space…
We build a new mathematical model of shape optimization for maximizing ionic concentration governed by the multi-physical coupling steady-state Poisson-Nernst-Planck system. Shape sensitivity analysis is performed to obtain the Eulerian…
The recently developed energy conserving semi-implicit method (ECsim) for PIC simulation is applied to multiple scale problems where the electron-scale physics needs to be only partially retained and the interest is on the macroscopic or…
This paper introduces premier and innovative (real-time) multi-scale method for target classification in electro-sensing. The intent is that of mimicking the behavior of the weakly electric fish, which is able to retrieve much more…
We present a novel application of the multi-modal, multi-level quantum complex exponential least squares (MM-QCELS) algorithm, a state-of-the-art, early fault-tolerant quantum phase estimation (QPE) technique, to the simulation and analysis…
We construct correlation-consistent effective core potentials (ccECPs) for a selected set of heavy atoms and f-elements that are of significant current interest in materials and chemical applications, including Y, Zr, Nb, Rh, Ta, Re, Pt,…
Numerical modeling of wave propagation in heterogeneous media is important in many applications. Due to the complex nature, direct numerical simulations on the fine grid are prohibitively expensive. It is therefore important to develop…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
Recently, there has been growing interest in the analysis of spectrograms of ElectroEncephaloGram (EEG), particularly to study the neural correlates of (un)-consciousness during General Anesthesia (GA). Indeed, it has been shown that order…
We describe a method for imposing the correct electron-nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing the e-n cusp in trial wave functions is an important asset in…