Related papers: Exact Factorization Adventures: A Promising Approa…

We discuss ground state factorization schemes in spin $S$ arrays with general $XYZ$ couplings under general magnetic fields, not necessarily uniform or transverse. It is first shown that given arbitrary spin alignment directions at each…

The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…

We use the factorization method to find the exact eigenvalues and eigenfunctions for a particle in a box with the delta function potential $V(x)=\lambda\delta(x-x_{0})$. We show that the presence of the potential results in the…

We present a novel nonadiabatic perturbation theory (NAPT) for correlated systems of electrons and nuclei beyond the Born-Oppenheimer (BO) approximation. The essence of the method is to exploit the smallness of the electronic-to-nuclear…

Entanglement and symmetrization lead to non-separable states that can modify physical properties. Using the example of atomic absorption we compare both types of effects when they are relevant at once. The presence of multi-particle…

For a bi-partite quantum system defined in a finite dimensional Hilbert space we investigate in what sense entanglement change and interactions imply each other. For this purpose we introduce an entanglement operator, which is then shown to…

Coupling separately developed codes offers an attractive method for increasing the accuracy and fidelity of the computational models. Examples include the earth sciences and fusion integrated modeling. This paper describes the Framework…

Widely employed Near-Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy probes a system by excitation of core electrons to unoccupied states. A variety of different methodologies are available to simulate corresponding spectra from…

This paper provides explicit and detailed quantum field theory (QFT) computations of polarizations correlations of emerging particles in several processes in QED, Electroweak Theory, and even in particle productions from strings, and hence…

In this article we present the exact representation of a fully correlated electronic wavefunction as the single-particle basis approaches completeness. It consists of a half-infinite chain of matrices of exponentially increasing size. The…

Non-negative matrix factorization (NMF) is a recently developed technique for finding parts-based, linear representations of non-negative data. Although it has successfully been applied in several applications, it does not always result in…

The method of factorization, based on the model of unstable particles with a smeared mass, is applied to the processes with an unstable particle in the intermediate state. It was shown, that in the framework of the method suggested, the…

We outline a general formalism for treating vacuum polarization phenomena within an effective field expansion. The coupling between source charges and virtual fields is examined from the perspectives of electrostatic potentials, induced…

Identifying informative components in binary data is an essential task in many research areas, including life sciences, social sciences, and recommendation systems. Boolean matrix factorization (BMF) is a family of methods that performs…

The filtering of a Markov diffusion process on a manifold from counting process observations leads to `large' changes in the conditional distribution upon an observed event, corresponding to a multiplication of the density by the intensity…

Mixed quantum-classical mechanics descriptions are critical to modeling coupled electron-nuclear dynamics, i.e. non-adiabatic molecular dynamics, relevant to photochemical and photophysical processes. We argue that, for polyatomic…

We present a theory that efficiently describes the quantum dynamics of an electronic excitation that is coupled to a continuous, highly structured phonon environment. Based on a stochastic approach to non-Markovian open quantum systems, we…

Analysis of reactive-diffusion simulations requires a large number of independent model runs. For each high-fidelity simulation, inputs are varied and the predicted mixing behavior is represented by changes in species concentration. It is…

The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…

We theoretically investigate the Stark shift of the exciton goundstate in two vertically coupled quantum dots as a function of the interdot distance. The coupling is shown to enhance the tuneability of the linear optical properties,…