Related papers: Benchmarking mixed quantum-classical dynamics for …
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
The creation of light-matter hybrid states, polaritons, in a cavity offers new intriguing opportunities to manipulate the electronic structure and electron dynamics of atoms and molecules. Here, we investigate the effect of electronic…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
The observation that materials can change their properties when placed inside or near an optical resonator, has sparked a fervid interest in understanding the effects of strong light-matter coupling on molecular dynamics, and several…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Multideterminant calculations have been performed on model systems to emphasize the role of many-body effects in the general description of charge quantization experiments. We show numerically and derive analytically that a closed-shell…
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, such a coupling is discussed for the multilevel families of…
This study introduces the FSSH-2 scheme, a redefined and numerically stable adiabatic Fewest Switches Surface Hopping (FSSH) method for mixed quantum-classical dynamics. It reformulates the standard FSSH hopping probability without…
A general theoretical framework is derived for the recently developed multi-state trajectory (MST) approach from the time dependent Schr\"odinger equation, resulting in equations of motion for coupled nuclear-electronic dynamics equivalent…
Entropic dynamics of a multiqubit cavity quantum electrodynamics system is simulated and various aspects of entropy are explored. In the modified version of the Tavis-Cummings-Hubbard model, atoms are held in optical cavities through…
In this work, we present the analytical derivation and implementation of the quantum electrodynamics Hartree-Fock Hessian. We investigate how electronic strong coupling influences molecular vibrational properties, applying this framework to…
We introduce a simple ansatz for the wavefunction of a many-body system based on coupled forward and backward-propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in…
The development of reliable ab initio methods for light-matter strong coupling is necessary for a deeper understanding of molecular polaritons. The recently developed strong coupling quantum electrodynamics Hartree-Fock model (SC-QED-HF)…
The energetic electrons (EEs) generated through auxiliary heating have been found to destabilize various Alfven eigenmodes (AEs) in recent experiments, which in turn lead to the EE transport and degrade the plasma energy confinement. In…
Consistent dynamics which couples classical and quantum degrees of freedom exists, provided it is stochastic. This dynamics is linear in the hybrid state, completely positive and trace preserving. One application of this is to study the…
We explore the quantum dynamics of photoassociation of Bose-Einstein condensed atoms into molecules using an optical cavity field. Inside of an optical resonator, photoassociation of quantum degenerate atoms involves the interaction of…
We investigate the nonequilibrium dynamics induced by an interaction quench in the semiclassical Holstein model within the Ehrenfest nonadiabatic framework, which describes an isolated hybrid quantum-classical system with strictly conserved…
A recent proposal for mixed dynamics of classical and quantum ensembles is shown, in contrast to other proposals, to satisfy the minimal algebraic requirements proposed by Salcedo for any consistent formulation of such dynamics. Generalised…
Quantifying multipartite entanglement in quantum many-body systems and hybrid quantum computing architectures is a fundamental yet challenging task. In recent years, thermodynamic quantities such as the maximum extractable work from an…
Most non-relativistic interacting quantum many-body systems, such as atomic and molecular ensembles or materials, are naturally described in terms of continuous-space Hamiltonians. The simulation of their ground-state properties on digital…