相关论文: Measuring Multi-Configurational Character by Orbit…
Confined geometries such as semiconductor quantum dots are promising candidates for fabricating quantum computing devices. When several quantum dots are in proximity, spatial correlation between electrons in the system becomes significant.…
Orbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital (e.g. from the DMRG active space) participates…
Entanglement, which quantifies non-local correlations in quantum mechanics, is the fascinating concept behind much of aspiration towards quantum technologies. Nevertheless, directly measuring the entanglement of a many-particle system is…
Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building blocks of quantitative descriptions of the electronic…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
We introduce an experimental procedure for the detection of quantum entanglement of an unknown quantum state with as few measurements as possible. The method requires neither a priori knowledge of the state nor a shared reference frame…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
Entanglement is one of the most studied properties of quantum mechanics for its application in quantum information protocols. Nevertheless, detecting the presence of entanglement in large multipartite sates continues to be a great challenge…
Recent experiments have demonstrated sub decoherence time control of individual single-electron orbital qubits. Here we propose a quantum dot based scheme for generation and detection of pairs of orbitally entangled electrons on a timescale…
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of researchers. Algorithms such as Quantum Phase Estimation and the Variational…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
We investigate the qualitative characteristics of a test particle attracted to an irregular elongated body, modeled as a non-homogeneous straight segment with a variable linear density. By deriving the potential function in closed form, we…
We develop an original approach for the quantitative characterisation of the entanglement properties of, possibly mixed, bi- and multipartite quantum states of arbitrary finite dimension. Particular emphasis is given to the derivation of…
The eigenvalue density of a quantum-mechanical system exhibits oscillations, determined by the closed orbits of the corresponding classical system; this relationship is simple and strong for waves in billiards or on manifolds, but becomes…
The classification of electron systems according to their topology has been at the forefront of condensed matter research in recent years. It has been found that systems of the same symmetry, previously thought of as equivalent, may in fact…
This paper presents a novel formulation and solution of orbit determination over finite time horizons as a learning problem. We present an approach to orbit determination under very broad conditions that are satisfied for n-body problems.…
A system of two coupled quantum harmonic oscillators with the Hamiltonian ${\hat H}=\frac{1}{2}\left(\frac{1}{m_1}{\hat p}^{2}_1 + \frac{1}{m_2}{\hat p}^{2}_2+A x^2_1+B x^2_2+ C x_1 x_2\right)$ can be found in many applications of quantum…