Related papers: Solving the electronic structure problem for over …
Metallic nanoclusters displaying electronic shell structure exhibit the special feature of a correlation between their geometry and the number of delocalized electrons . Their shape evolution can be described as a quantum oscillation…
We present a spectrum-splitting approach to conduct all-electron Kohn-Sham density functional theory (DFT) calculations by employing Fermi-operator expansion of the Kohn-Sham Hamiltonian. The proposed approach splits the subspace containing…
Nanoparticles have become increasingly interesting for a wide range of applications, because in principle it is possible to tailor their properties by controlling size, shape and composition. One of these applications is heterogeneous…
Medium-scale ensembles of coupled qubits offer a platform for near-term quantum technologies including computing, sensing, and the study of mesoscopic quantum systems. Atom-like emitters in solids have emerged as promising quantum memories,…
Transmission electron microscopy (TEM) is a potent technique for the determination of three-dimensional atomic scale structure of samples in structural biology and materials science. In structural biology, three-dimensional structures of…
We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density functional scheme for calculation of the exchange integrals in the non-collinear spin configurations in the generalized…
Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design. However, while recent algorithmic advancements such as…
A novel reduced-scaling, general-order coupled-cluster approach is formulated by exploiting hierarchical representations of many-body tensors, combined with the recently suggested formalism of scale-adaptive tensor algebra. Inspired by the…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
Individual impurity atoms in silicon can make superb individual qubits, but it remains an immense challenge to build a multi-qubit processor: There is a basic conflict between nanometre separation desired for qubit-qubit interactions, and…
We demonstrate the realization of large, fully loaded, arbitrarily-shaped three-dimensional arrays of single atoms. Using holographic methods and real-time, atom-by-atom, plane-by-plane assembly, we engineer atomic structures with up to 72…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
We propose a new variety of silicon quantum dots containing fullerene-derived hollows of nearly arbitrary symmetry. Conglomerate structures are designed by connecting the quantum dots through two kinds of junctions. The quantum confinement…
Second harmonic generation by spherical nanoparticles is a non-local optical process that can also be viewed as the result of the non-linear response of the thin interface layer. The classical electrodynamic description, based e.g. on the…
We present a detailed investigation of the near-field optical response of core-shell nanoparticles using Fourier-demodulated full-wave simulations, revealing significant modifications to established contrast mechanisms in scattering-type…
One viable solution for continuous reduction in energy-per-operation is to rethink functionality to cope with uncertainty by adopting computational approaches that are inherently robust to uncertainty. It requires a novel look at data…
It has been recently shown that a nanostructure composed of a quantum dot surrounded by a quantum ring possesses a set of very unique characteristics that make it a good candidate for future nanoelectronic devices. Its main advantage is the…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…