Related papers: Measuring nonadiabaticity of molecular quantum dyn…
We present a comprehensive computational framework for simulating nonadiabatic molecular dynamics with explicit inclusion of geometric phase (GP) effects. Our approach is based on a generalized two-level Hamiltonian model that can represent…
Mean-Field Ring Polymer Molecular Dynamics (MF-RPMD) is a powerful, efficient, and accurate method for approximate quantum dynamic simulations of multi-level system dynamics. Initial efforts to compute nonadiabatic reaction rates using…
Proton transfer is central to many processes of chemical interest. The simulation of proton transfer dynamics requires the inclusion of nuclear quantum effects, such as zero-point energy, nuclear delocalization, and tunneling. Herein, we…
The control of open quantum systems has a fundamental relevance for fields ranging from quantum information processing to nanotechnology. Typically, the system whose coherent dynamics one wants to manipulate, interacts with an environment…
The non-local nature of the correlations possessed by quantum systems may be revealed by experimental demonstrations of the violation of Bell-type inequalities. Recent work has placed bounds on the correlations that quantum systems can…
Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first principles electronic structure techniques, such simulations can be carried out in a practical manner using…
An approach to the quantum-classical mechanics of phase space dependent operators, which has been proposed recently, is remodeled as a formalism for wave fields. Such wave fields obey a system of coupled non-linear equations that can be…
Gaussian quantum systems exhibit many explicitly quantum effects but can be simulated classically. Using both the Hilbert space (Koopman) and the phase-space (Moyal) formalisms we investigate how robust this classicality is. We find…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
In order to alleviate the computational costs of fully quantum nonadiabatic dynamics, we present a mixed quantum-classical (MQC) particle method based on the theory of Koopman wavefunctions. Although conventional MQC models often suffer…
Recent developments in quantum gas microscopy open up the possibility of real-time observation of quantum many-body systems. To understand the dynamics of atoms under such circumstances, we formulate the dynamics under a real-time spatially…
Efficient numerical methods are still lacking to probe the unconventional dynamics of quantum many-body systems under non-unitary evolution. In this work, we use Faber polynomials to numerically simulate both the dynamics of non-Hermitian…
The decoherence of a two-state system coupled with a sub-Ohmic bath is investigated theoretically by means of the perturbation approach based on a unitary transformation. It is shown that the decoherence depends strongly and sensitively on…
Adiabatic processes can keep the quantum system in its instantaneous eigenstate, which is robust to noises and dissipation. However, it is limited by sufficiently slow evolution. Here, we experimentally demonstrate the transitionless…
As quantum analogs of the classical Kolmogorov-Sinai entropy, quantum dynamical entropies have emerged as important tools to characterize complex quantum dynamics. In particular, Alicki-Fannes-Lindblad (AFL) entropy, which quantifies the…
We show that non-exponential fidelity decays in randomized benchmarking experiments on quantum dot qubits are consistent with numerical simulations that incorporate low-frequency noise. By expanding standard randomized benchmarking analysis…
It is found that the measurement disturbance relation (MDR) determines the strength of quantum correlation and hence is one of the essential facets of the nature of quantum nonlocality. In reverse, the exact form of MDR may be ascertained…
Non-adiabatic dynamics at molecule-metal interfaces govern diverse and technologically important phenomena, from heterogeneous catalysis to dye-sensitized solar energy conversion and charge transport across molecular junctions. Realistic…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
We present experimental results on the measurement of fidelity decay under contrasting system dynamics using a nuclear magnetic resonance quantum information processor. The measurements were performed by implementing a scalable circuit in…