Related papers: Variational Determination of the Two-Electron Redu…
The N-representability problem consists in determining whether, for a given p-body matrix, there exists at least one N-body density matrix from which the p-body matrix can be obtained by contraction, that is, if the given matrix is a p-body…
Motivated by a certain molecular reconstruction methodology in cryo-electron microscopy, we consider the problem of solving a linear system with two unknown orthogonal matrices, which is a generalization of the well-known orthogonal…
The stochastic density functional theory (sDFT) has exhibited advantages over the standard Kohn-Sham DFT method and has become an attractive approach for large-scale electronic structure calculations. The sDFT method avoids the expensive…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
Raman spectroscopy is frequently used to identify composition, structure and layer thickness of 2D materials. Here, we describe an efficient first-principles workflow for calculating resonant first-order Raman spectra of solids within…
In this paper, we present a non-coherent energy detection scheme for spatial modulation (SM) systems. In particular, the use of SM is motivated by its low-complexity implementation in comparison to multiple-input multiple-output (MIMO)…
Quantum devices made from van der Waals (vdW) heterostructures of two dimensional (2D) materials may herald a new frontier in designer materials that exhibit novel electronic properties and unusual electronic phases. However, due to the…
We explore the non-equilibrium dynamics of a one-dimensional Fermi-Hubbard system as a sensitive testbed for the capabilities of the time-dependent two-particle reduced density matrix (TD2RDM) theory to accurately describe time-dependent…
In this paper, we propose an analytical framework to quantify the amount of data samples needed to obtain accurate state estimation in a power system - a problem known as sample complexity analysis in computer science. Motivated by the…
We investigate Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions. Several variants of the basic techniques are studied, including limiting the variations in the weighting factors which arise in…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
The operation of a novel nonvolatile memory device based on a conductive ferroelectric/non-ferroelectric thin film multilayer stack is simulated numerically. The simulation involves the self-consistent steady state solution of Poisson's…
The increasing penetration of variable renewable energy (VRE) has brought significant challenges for power systems planning and operation. These highly variable sources are typically distributed in the grid; therefore, a detailed…
Many emerging reconfigurable optical systems are limited by routing complexity when producing dynamic, two-dimensional (2D) electric fields. Using a gradient-based inverse designed, static phase-mask doublet, we propose an optical system to…
We address the problem of 2D particle density control. The particles are immersed in dielectric fluid and acted upon by manipulating an electric field. The electric field is controlled by an array of electrodes and used to bring the…
The principle of Maximal Coding Rate Reduction (MCR$^2$) has recently been proposed as a training objective for learning discriminative low-dimensional structures intrinsic to high-dimensional data to allow for more robust training than…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
Digital twins require computationally-efficient reduced-order models (ROMs) that can accurately describe complex dynamics of physical assets. However, constructing ROMs from noisy high-dimensional data is challenging. In this work, we…
Disentangled representation has been widely explored in many fields due to its maximal compactness, interpretability and versatility. Recommendation system also needs disentanglement to make representation more explainable and general for…
A fully relativistic description of the electron energy loss and the induced radiation emission in arbitrary arrays of non-overlapping metallic cylinders is presented in terms of the multiple scattering method on the basis of vector…