Related papers: Numerical Analysis of the Multiple Scattering Theo…
Scattering probes the internal structure of quantum systems. We calculate the two-particle elastic scattering phase shift for a short-ranged interaction on a quantum computer. Short-ranged interactions with a large scattering length or…
Elastic scattering of a twisted (Bessel) electron beam by CO$_2$ molecules is studied theoretically at high energies. The molecule's structure is optimized using coupled cluster theory and density functional theory with…
The asymptotic mutual information (MI) analysis for multiple-input multiple-output (MIMO) systems over double-scattering channels has achieved engaging results, but the convergence rates of the mean, variance, and the distribution of the MI…
A new improved transfer matrix method (TMM) is presented. It is shown that the method not only overcomes the numerical instability found in the original TMM, but also greatly improves the scalability of computation. The new improved TMM has…
A highly anticipated use of quantum computers is the simulation of complex quantum systems including molecules and other many-body systems. One promising method involves directly applying a linear combination of unitaries (LCU) to…
A second order classical perturbation theory is developed and applied to elastic atom corrugated surface scattering. The resulting theory accounts for experimentally observed asymmetry in the final angular distributions. These include…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
The cost of the exact solution of the many-electron problem is believed to be exponential in the number of degrees of freedom, necessitating approximations that are controlled and accurate but numerically tractable. In this paper, we show…
Some thermodynamical properties of solids, such as heat capacity and magnetic susceptibility, have recently been shown to be linked to the amount of entanglement in a solid. However this entanglement may appear a mere mathematical artifact…
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and…
Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…
The single-scatter approximation is fundamental in many tomographic imaging problems including x-ray scatter imaging and optical scatter imaging for certain media. In all cases, noisy measurements are affected by both local scatter events…
Scattering by an isolated defect embedded in a dielectric medium of two dimensional periodicity is of interest in many sub-fields of electrodynamics. Present approaches to compute this scattering rely either on the Born approximation and…
The statistical model proposed in an accompanying paper is generalized to treat multiport scattering problems. Attention is first focused on two-port lossless systems and the model is shown to be consistent with Random Matrix Theory. The…
Subwavelength atomic arrays are a leading platform for engineering light-matter interactions, enabling near-perfect single-photon mirrors and robust quantum memories based on long-lived dark spin waves. However, a comprehensive theory of…
High-quality quantum state generation is essential for advanced quantum information processing, including quantum communication, quantum sensing, and quantum computing. In practice, various error sources degrade the quality of quantum…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
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…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…