Related papers: Calculation of the work function with a local basi…
By introducing a phase field and solving the eigen-functional equation of particles, we obtain the exact expressions of the ground state energy as a functional of the particle density for interacting electron/boson systems, and a…
Single-electron capacitance spectroscopy precisely measures the energies required to add individual electrons to a quantum dot. The spatial extent of electronic wavefunctions is probed by investigating the dependence of these energies on…
We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
Various approaches of defining and determining work performed on a quantum system are compared. Any operational definition of work, however, must allow for two facts, first, that work characterizes a process rather than an instantaneous…
Graph-based approximation methods are of growing interest in many areas, including transportation, biological and chemical networks, financial models, image processing, network flows, and more. In these applications, often a basis for the…
Optical tweezers and optical lattices are making it possible to control small particles by means of electromagnetic forces and torques. In this context, a method is presented in this work to calculate electromagnetic forces and torques for…
We propose a novel method to calculate logical error rates in surface codes, assuming independent and identically distributed physical errors. We show how to use our method to analyze hypothetical quantum computers with various…
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
We describe a method to calculate the electrical force acting on a sphere in a suspension of dielectric spheres in a host with a different dielectric constant, under the assumption that a spatially uniform electric field is applied. The…
The surface code is a many-body quantum system, and simulating it in generic conditions is computationally hard. While the surface code is believed to have a high threshold, the numerical simulations used to establish this threshold are…
Our previously-developed calculational method (the partial wave cutoff method) is employed to evaluate explicitly scalar one-loop effective actions in a class of radially symmetric background gauge fields. Our method proves to be…
This is a potential theoretic study of balayage (sweeping) of a positive Radon measure on a locally compact (Hausdorff) space onto a closed, or more generally a quasiclosed set (that is, a set which can be approximated in outer capacity by…
In this paper we propose the idea of expanding the space of variations in standard variational calculations for the energy by considering the wave function $\psi$ to be a functional of a set of functions $\chi: \psi = \psi[\chi]$, rather…
The boundary integral equation method ascertains explicit relations between localized surface phonon and plasmon polariton resonances and the eigenvalues of its associated electrostatic operator. We show that group-theoretical analysis of…
In a recent series of scanning probe experiments, it became possible to visualize local electron flow in a two-dimensional electron gas. In this paper, a Green's function technique is presented that enables efficient calculation of the…
The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about $v$-representability nor functional differentiability. The formulation provides a natural framework…