Related papers: Expectation values of single-particle operators in…
Calculating dipole moments with high-order basis sets is generally only possible for the light molecules, such as water. A simple, yet highly effective strategy of obtaining high-order dipoles with small, computationally less expensive…
A framework is introduced for expressing electromagnetic (EM) potentials and fields of single atomic or molecular emitters modeled as oscillating dipoles, which follows a recently proposed method for solving inhomogeneous wave equations for…
Quantum-logic techniques used to manipulate quantum systems are now increasingly being applied to molecules. Previous experiments on single trapped diatomic species have enabled state detection with excellent fidelities and highly precise…
The DMRG method is very effective at finding ground states of 1D quantum systems in practice, but it is a heuristic method, and there is no known proof for when it works. In this paper we describe an efficient classical algorithm which…
A random phase property establishing a link between quasi-one-dimensional random Schroedinger operators and full random matrix theory is advocated. Briefly summarized it states that the random transfer matrices placed into a normal system…
In this paper, we describe the general framework to describe the diffusion operators associated to a positive matrix. We define the equations associated to diffusion operators and present some general properties of their state vectors. We…
The dipole approximation is employed to describe interactions between atoms and radiation. It essentially consists of neglecting the spatial variation of the external field over the atom. Heuristically, this is justified by arguing that the…
To make useful connections with experimental measurements, correlated electronic structure theories must accurately predict chemical properties in addition to energies. We present a finite-difference based algorithm to compute first-order…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
Selecting excitations in localized orbitals to calculate long-range correlation contributions to range-separated density-functional theory can reduce the overall computational effort significantly. Beyond simple selection schemes of excited…
The quantum simulation of real molecules and materials is one of the most highly anticipated applications of quantum computing. Algorithms for simulating electronic structure using a first-quantized plane wave representation are especially…
We study the spectral properties of a class of random matrices where the matrix elements depend exponentially on the distance between uniformly and randomly distributed points. This model arises naturally in various physical contexts, such…
An observer-based Hamiltonian identification algorithm for quantum systems has been proposed recently by Bonnabel et al. The later paper provided a method to estimate the dipole moment matrix of a quantum system requiring the measurement of…
In this work, a novel method for using a set of electromagnetic quadrupole fields is presented to implement arbitrary unitary operators on a two-state quantum system of electrons. In addition to analytical derivations of the required…
We obtained a simple theoretical unified parameter for the characterization of rotational population propagation of diatomic molecules in a periodic train of resonant optical pulses. The parameter comprises the peak intensity and interval…
The Morse potential one-dimensional quantum system is a realistic model for studying vibrations of atoms in a diatomic molecule. This system is very close to the harmonic oscillator one. We thus propose a construction of squeezed coherent…
In many physical applications, bound states and/or resonances are observed, which raises the question whether these states are elementary or composite. Here we elaborate on several methods for calculating the compositeness $X$ of bound…
We apply a stochastic method of minimizing the ground state energy in variational calculations of light nuclei using the Refined Resonating Group Model (RRGM). The method utilizes a bit representation of the width parameters to be varied.…
Many quantum algorithms can be seen as a transition from a well-defined initial quantum state of a complex quantum system, to an unknown target quantum state, corresponding to a certain eigenvalue either of the Hamiltonian or of a…
Estimation of parameters is a crucial part of model development. When models are deterministic, one can minimise the fitting error; for stochastic systems one must be more careful. Broadly parameterisation methods for stochastic dynamical…