相关论文: Curvilinear coordinates for full-core atoms

We present a numerical scheme for calculating the first quantum corrections to the properties of static solitons. The technique is applicable to solitons of arbitrary shape, and may be used in 3+1 dimensions for multiskyrmions or other…

Numerical simulations based on electronic structure calculations are finding ever growing applications in many areas of physics. A major limiting factor is however the cubic scaling of the algorithms used. Building on previous work [F. R.…

A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…

A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…

In this paper we present a quantization of Cellular Automata. Our formalism is based on a lattice of qudits, and an update rule consisting of local unitary operators that commute with their own lattice translations. One purpose of this…

Relying on the redefined vacuum state approach, and based on one-particle three-loop Feynman diagrams, partial third-order interelectronic corrections to the valence electron energy shift are investigated in Li-like ions. The idea is to…

We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…

Hedin's $GW$ approximation to the electronic self-energy has been impressively successful to calculate quasiparticle energies, such as ionization potentials, electron affinities, or electronic band structures. The success of this fairly…

Vector beams are often regarded as non-separable superpositions of spatial and polarization degrees of freedom that satisfy the wave equation. This interpretation ties their polarization structure to their spatial shape. Here, we introduce…

We compare the models that have been proposed in the literature for the atomic structure of the 90-degree partial dislocation in the homopolar semiconductors, silicon, diamond, and germanium. In particular, we examine the traditional…

We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…

Dynamical quantum phase transition is a critical phenomenon involving out-of-equilibrium states and broken symmetries without classical analogy. However, when finite-sized systems are analyzed, dynamical singularities of the rate function…

Relations between particle and wave properties for charge carriers in periodic potentials of crystalline metals and semiconductors are derived. The particle aspects of electrons and holes in periodic potentials are considered using…

The existence of a system of short-live discrete volume-localized electron quantum levels in positively charged fullerenes is theoretically and numerically demonstrated using the example of fullerenes C60 and C20. Unlike well-studied…

We consider different Linear Combination of Unitaries (LCU) decompositions for molecular electronic structure Hamiltonians. Using these LCU decompositions for Hamiltonian simulation on a quantum computer, the main figure of merit is the…

First solid state quantum computer was built using transmons (cooper pair boxes). The operation of the computer is limited because of using a number of the rigit cooper boxes working with fixed frequency at temperatures of superconducting…

Curvilinear structures, which include line-like continuous objects, are fundamental geometrical elements in image-based applications. Reconstructing these structures from images constitutes a pivotal research area in computer vision.…

Circuit Quantum Electrodynamics (cQED), the study of the interaction between superconducting circuits behaving as artificial atoms and 1-dimensional transmission-line resonators, has shown much promise for quantum information processing…

Some general remarks about integral transform approaches to response functions are made. Their advantage for calculating cross sections at energies in the continuum is stressed. In particular we discuss the class of kernels that allow…

The electronic structure of some europium chalcogenides and pnictides is calculated using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the…