Related papers: Systematically Improvable Numerical Atomic Orbital…
We propose an efficient basis expansion for electron orbitals to describe real-time electron dynamics in crystalline solids. Although a conventional grid representation in the three-dimensional Cartesian coordinates works robustly, it…
We present a simple model to describe the lowest-subbands surface scattering in locally oxidized silicon nanowires grown in the [110] direction. To this end, we employ an atomistically scaled effective mass model projected from a…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
Monitoring the integrity of elastic structures using ultrasonic waves requires the efficient identification of material parameters from measured surface displacements. The displacement field is governed by Cauchy's equation of motion, i.e.,…
This work presents a sum-of-squares (SOS) based framework to perform data-driven stabilization and robust control tasks on discrete-time linear systems where the full-state observations are corrupted by L-infinity bounded input,…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
The ability to switch and program the spectral response of quantum modes via deterministically located plasmonic nanoantennae presents opportunities for wide spectrum of applications from biosensors to quantum computing. Due to its…
We propose to expand the territory of density functional theory to strongly correlated electrons by reformulating the Kohn-Sham scheme in the representation of fractionalized particles. We call it the ``KS* scheme.'' Using inhomogeneous…
Flexible-antenna systems, which use a small number of radio frequency (RF) chains to dynamically access a large set of candidate antenna locations, have emerged as a hardware-efficient architecture for 6G networks. Acquiring accurate…
We develop a formalism to calculate the quasi-particle energy within the GW many-body perturbation correction to the density functional theory (DFT). The occupied and virtual orbitals of the Kohn-Sham (KS) Hamiltonian are replaced by…
Pinching-antennas systems (PASS) offer reconfigurable wireless channels via low-cost dielectric mediums by creating line-of-sight (LoS) communication links. Most of the existing PASS cover mechanisms of equal power pinching antennas for…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
Reduced basis methods provide a powerful framework for building efficient and accurate emulators. Although widely applied in many fields to simplify complex models, reduced basis methods have only been recently introduced into nuclear…
In our previous work, numerical schemes for a simplified version of 3-wave kinetic equations, in which only the simple forward-cascade terms of the collision operators are kept, have been successfully designed, especially to capture the…
We use metasurfaces to enable acoustic orbital angular momentum (a-OAM) based multiplexing in real-time, postprocess-free and sensor-scanning-free fashions to improve the bandwidth of acoustic communication, with intrinsic compatibility and…
An accurate description of electron correlation energies in molecules requires either basis set extrapolation or the use of explicitly-correlated wave functions that address the deficiencies of standard determinantal expansions at short…
Accurate modeling of spatiotemporal dynamics is crucial to understanding complex phenomena across science and engineering. However, this task faces a fundamental challenge when the governing equations are unknown and observational data are…
Elastic wave manipulation using large arrays of resonators is driving the need for advanced simulation and optimization methods. To address this we introduce and explore a robust framework for wave control: Quasi-normal modes (QNMs).…
Regularization of the inverse problem is a complex issue when using Near-field Acoustic Holography (NAH) techniques to identify the vibrating sources. This paper shows that, for convex homogeneous plates with arbitrary boundary conditions,…
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…