Related papers: Factorized electron-nuclear dynamics with effectiv…
In a previous paper, the convergence of the effective field theory approach of Furnstahl, Serot and Tang to the nuclear many-body problem was studied by applying it to selected doubly-magic, and neighboring single-particle and single-hole,…
We introduce FENNIX (Force-Field-Enhanced Neural Network InteraXions), a hybrid approach between machine-learning and force-fields. We leverage state-of-the-art equivariant neural networks to predict local energy contributions and multiple…
The concept of the effective one-electron potentials (OEP) has been useful for many decades in efficient description of electronic structure of chemical systems, especially extended molecular aggregates such as interacting molecules in…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
The quantum field theory in the presence of classical background electromagnetic fields is reviewed. We give a pedagogical introduction to the Feynman-Furry method of describing non-perturbative interactions with very strong electromagnetic…
Quantum computers hold great promise for arriving at exact simulations of nuclear dynamical processes (e.g., scattering and reactions) that are paramount to the study of nuclear matter at the limit of stability and to explaining the…
Entanglement in high energy and and nuclear reactions is receiving great attention. A proper description of these reactions uses density matrices, and the express of entanglement in terms of {\it separability}. Quantum tomography bypasses…
The density matrix in the Lindblad form is used to describe the behavior of the Free-Electron Laser (FEL) operating in a quantum regime. The detrimental effects of the spontaneous emission on coherent FEL operation are taken into account.…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
We propose two alternative entanglement concentration protocols (ECPs) using the Faraday rotation of photonic polarization. Through the single-photon input-output process in cavity QED, it is shown that the maximally entangled atomic…
We present a computational framework for modeling large-scale particle-laden flows in complex domains with the goal of enabling simulations in medical-image derived patient specific geometries. The framework is based on a volume-filtered…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
With a semiclassical quasi-static model we achieve an insight into the complex dynamics of two correlated electrons under the combined influence of a two-center Coulomb potential and an intense laser field. The model calculation is able to…
Quantum Molecular Dynamics (QMD) calculations of central collisions between heavy nuclei are used to study fragment production and the creation of collective flow. It is shown that the final phase space distributions are compatible with the…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
Molecular dynamics with electronic friction (MDEF) approach can describe nonadiabatic effects accurately at metal surfaces in the weak nonadiabatic limit. That being said, MDEF treats nuclear motion classically, such that the nuclear…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
This article presents a systematic theoretical enquiry concerning the conceptual foundations and the nature of phonon-mediated electron-electron interactions. Starting from the fundamental many-body Hamiltonian, we propose a simple scheme…
In the field of chemistry, where nuclear motion has traditionally been a focal point, we now explore the ultra-rapid electronic motion spanning attoseconds to femtoseconds, demonstrating that it is equally integral and relevant to the…
We investigate the properties of quantum electrodynamics (QED) two-particle scattering processes when an arbitrarily sharp filtering of the outgoing particles in momentum space is performed. We find that these processes are described by…