Related papers: Measuring nonadiabaticity of molecular quantum dyn…
Recent advances in quantum technologies and related experiments have created a need for highly accurate, versatile, and computationally efficient simulation techniques for the dynamics of open quantum systems. Long-lived correlation effects…
Molecular dynamics simulation is now a widespread approach for understanding complex systems on the atomistic scale. It finds applications from physics and chemistry to engineering, life and medical science. In the last decade, the approach…
The reliable quantification of nonclassicality in quantum states under realistic decoherence remains a central challenge in advancing quantum technologies. Conventional quantifiers such as Wigner negativity, Mandel's $Q$-parameter,…
We present a semiclassical quantization condition, i.e., quantum-classical correspondence, for steady states of nonadiabatic systems consisting of fast and slow degrees of freedom (DOFs) by extending Gutzwiller's trace formula to a…
There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
Electron transfer is an important and fundamental process in chemistry, biology and physics, and has received significant attention in recent years. Perhaps one of the most intriguing questions concerns with the realization of the…
Born-Oppenheimer dynamics is shown to provide an accurate approximation of time-independent Schr\"odinger observables for a molecular system with an electron spectral gap, in the limit of large ratio of nuclei and electron masses, without…
We investigate signatures of non-Markovianity in the dynamics of a periodically-driven qubit coupled to a dissipative bosonic environment. We propagate the dynamics of the reduced density matrix of the qubit by integrating the numerically…
The space- and time-dependent response of many-body quantum systems is the most informative aspect of their emergent behaviour. The dynamical structure factor, experimentally measurable using neutron scattering, can map this response in…
We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC…
The level of adiabaticity determines many properties of time-dependent quantum systems. However, a reliable and easy-to-apply criterion to check and track it remains an open question, especially for complex many-body systems. Here we test…
It was shown recently that smooth and continuous "Matsubara" phase-space loops follow a quantum-Boltzmann-conserving classical dynamics when decoupled from non-smooth distributions, which was suggested as the reason that many dynamical…
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…
We explore the near adiabatic dynamics in a non-Hermitian quantum many-body system by investigating a finite-time ramp of the imaginary vector potential in the interacting Hatano-Nelson model. The excess energy, the Loschmidt echo, and the…
Identifying signals that replicate across multiple studies is essential for establishing robust scientific evidence, yet existing methods for high-dimensional replicability analysis either rely on restrictive modeling assumptions, are…
In this review, we provide an introduction and overview to some more recent advances in real-time dynamics of quantum impurity models and their realizations in quantum devices. We focus on the Ohmic spin-boson and related models, which…
We demonstrate that the dynamics of quantum coherence serves as an effective probe for identifying dephasing, which is a distinctive signature of many-body localization (MBL). Quantum coherence can be utilized to measure both the local…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
Adiabatic Quantum Computing relies on the quantum adiabatic theorem, which states that a quantum system evolves along its ground state with time if the governing Hamiltonian varies infinitely slowly. However, practical limitations force…