Related papers: Benchmarking mixed quantum-classical dynamics for …
The capability of fewest-switches surface hopping (FSSH) to describe non-adiabatic dynamics of small and medium sized molecules under explicit excitation with external fields is evaluated. Different parameters in FSSH and combinations…
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…
A controlled hybridization between full quantum dynamics and semiclassical approaches (mean-field and truncated Wigner) is implemented for interacting many-boson systems. It is then demonstrated how simulating the resulting hybrid evolution…
We propose mixed quantum-classical equations of motion that unify electronic coherence and phase evolution simultaneously within the exact factorization framework. Our derivation shows that incorporating the second-order electron-nuclear…
We describe quantum and classical Hamiltonian dynamics in a common Hilbert space framework, that allows the treatment of mixed quantum-classical systems. The analysis of some examples illustrates the possibility of entanglement between…
We derive equations for the strongly coupled system of light and dense atomic ensembles. The formalism includes an arbitrary internal level structure for the atoms and is not restricted to weak excitation of atoms by light. In the low light…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
Mixed quantum-classical methods, such as surface hopping and Ehrenfest dynamics, have proven useful for describing molecular processes involving multiple electronic states. These methods require propagating many independent trajectories,…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
Finite lattice models are a prototype for strongly correlated quantum systems and capture essential properties of condensed matter systems. With the dramatic progress in ultracold atoms in optical lattices, finite fermionic Hubbard systems…
Modeling the non-equilibrium dissipative dynamics of strongly interacting quantized degrees of freedom is a fundamental problem in several branches of physics and chemistry. We implement a quantum state trajectory scheme for solving…
The Non-Markovian Stochastic Schrodinger Equation (NMSSE) offers a promising approach for open quantum simulations, especially in large systems, owing to its low scaling complexity and suitability for parallel computing. However, its…
We consider the quantum nonequilibrium dynamics of systems where fermionic particles coherently hop on a one-dimensional lattice and are subject to dissipative processes analogous to those of classical reaction-diffusion models. Particles…
We develop a Floquet surface hopping (FSH) approach to deal with nonadiabatic dynamics of molecules near metal surfaces subjected to time-periodic drivings from strong light-matter interactions. The method is based on a Floquet classical…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
Exploring the impact of dimensionality on the quantum dynamics of interacting bosons in traps including particle correlations is an interesting but challenging task. Due to the different participating length scales the modelling of the…
The quantum photodynamics of a simple diatomic molecule with a permanent dipole immersed within an optical cavity containing a quantized radiation field is studied in detail. The chosen molecule under study, lithium fluoride (LiF), is…
Optical resonators have shown outstanding abilities to tailor chemical landscapes through enhanced light-matter interaction between confined optical modes and molecule vibrations. We propose a theoretical model to study cooperative…
We introduce an improved semiclassical dynamics approach to quantum vibrational spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily driven toward non-harmonic quantization by slowly switching on the actual…
Collective light-matter interactions have been used to control chemistry and energy transfer, yet accessible approaches that combine ab initio methodology with large many-body quantum optical systems are missing due to the fast increase in…