Related papers: Nonadiabatic transition paths from quantum jump tr…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
We study the process of nonlinear stimulated Raman adiabatic passage within a classical mean-fieldframework. Depending on the sign of interaction, the breakdown of adiabaticity in the interactingnonintegrable system is not related to…
Correlations in topological states of matter provide a rich phenomenology, including a reduction in the topological classification of the interacting system compared to its non-interacting counterpart. This happens when two phases that are…
Topological phase transitions can occur in the dissipative dynamics of a quantum system when the ratio of matrix elements for competing transport channels is varied. Here we establish a relation between such behavior in a class of…
To understand the recently observed mysterious non-adiabatic energy transfer for hyperthermal H atom scattering from a semiconductor surface, Ge(111)c(2*8), we present a mixed quantum-classical non-adiabatic molecular dynamics model based…
This paper provides the first ab-initio on-the-fly example of using the Quasi-Diabatic (QD) scheme for non-adiabatic simulations with diabatic dynamics approaches. The QD scheme provides a seamless interface between diabatic quantum…
Transition State Theory is a central cornerstone in reaction dynamics. Its key step is the identification of a dividing surface that is crossed only once by all reactive trajectories. This assumption is often badly violated, especially when…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
Motivated for the fault tolerant quantum computation, quantum gate by adiabatic geometric phase shift is extensively investigated. In this paper, we demonstrate the nonadiabatic scheme for the geometric phase shift and conditional geometric…
We study effects of nonadiabatic couplings in a model of a diatomic molecule in the context of attosecond transient absorption spectroscopy. By using a model system consisting of four diabatic electronic states and with a variable strength…
We propose a new variant of the controlled-NOT quantum logic gate based on adiabatic level-crossing dynamics of the q-bits. The gate has a natural implementation in terms of the Cooper pair transport in arrays of small Josephson tunnel…
A single-loop scenario is proposed to realize nonadiabatic geometric quantum computation. Conventionally, a so-called multi-loop approach is used to remove the dynamical phase accumulated in the operation process for geometric quantum…
Conical intersections (CIs) are seen as the main mediators of nonadiabatic transitions; yet, mixed quantum-classical (MQC) simulations rarely, if ever, sample geometries with exactly degenerate electronic energies. Here we show that this…
We derive an exact solution of an explicitly time-dependent multichannel model of quantum mechanical nonadiabatic transitions. In the limit N >>1, where N is the number of states, we find that the survival probability of the initially…
We consider Markovian open quantum systems subject to stochastic resetting, which means that the dissipative time evolution is reset at randomly distributed times to the initial state. We show that the ensuing dynamics is non-Markovian and…
Recent years have seen tremendous progress in the theoretical understanding of quantum systems driven dissipatively by coupling them to different baths at their edges. This was possible because of the concurrent advances in the models used…
We discuss adiabatic quantum phenomena at a level crossing. Given a path in the parameter space which passes through a degeneracy point, we find a criterion which determines whether the adiabaticity condition can be satisfied. For paths…
In quasiballistic semiconductor nanostructures, carrier exchange between the active region and dissipative contacts is the mechanism that governs relaxation. In this paper, we present a theoretical treatment of transient quantum transport…
Many processes in chemistry, physics, and biology involve rare events in which the system escapes from a metastable state by surmounting an activation barrier. Examples range from chemical reactions, protein folding, and nucleation events…