Related papers: Non-Adiabatic Quantum Molecular Dynamics with Deta…
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…
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…
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…
We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [J. Chem. Phys. 119, 5923 (2003)] to investigate the time domain nonadiabatic dynamics of this molecule on…
In this thesis, it is presented a set of results in adiabatic dynamics (closed and open system) and transitionless quantum driving that promote some advances in our understanding on quantum control and Hamiltonian inverse engineering. In…
We present an overview of the role of quantum coherence in influencing nonadiabatic processes in the condensed phase. Equations of motion for mixed quantum-classical dynamics are derived from the Consistent Histories interpretation of…
The nonadiabatic dynamics of a many-body system driven through a quantum critical point can be controlled using counterdiabatic driving, where the formation of excitations is suppressed by assisting the dynamics with auxiliary multiple-body…
Starting from a simple mapping of a generator of local stochastic dynamics to a quantum Hamiltonian, we derive a condition, which allows us to use the quasi-adiabatic evolution and so relate gapped quantum phases with non-equilibrium's.…
Crossing a quantum critical point in finite time challenges the adiabatic condition due to the closing of the energy gap, which ultimately results in the formation of excitations. Such non-adiabatic excitations are typically deemed…
In a quantum system with a smoothly and slowly varying Hamiltonian, which approaches a constant operator at times $t\to \pm \infty$, the transition probabilities between adiabatic states are exponentially small. They are characterized by an…
We study non-adiabatic charge pumping through single-level quantum dots taking into account Coulomb interactions. We show how a truncated set of equations of motion can be propagated in time by means of an auxiliary-mode expansion. This…
We look at the time dependent fluctuations of the electrical charge in an open 1D quantum system represented by a quantum dot experiencing random lateral motion. In essentially non-adiabatic settings we study both diffusive and ballistic…
The crossover from nonadiabatic to adiabatic electron transfer has been theoretically studied under a spin-boson model (dissipative two-state system) description. We present numerically exact data for the thermal transfer rate and the…
We establish a set of nonequilibrium quantum phase transitions in the Ising model driven under monochromatic nonadiabatic modulation of the transverse field. We show that besides the Ising-like critical behavior, the system exhibits an…
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…
We present a formalism for studying the behaviour of quantum systems coupled to nonequilibrium environments exhibiting nonGaussian fluctuations. We discuss the role of a qubit as a detector of the statistics of environmental fluctuations,…
The coupling of electronic and vibrational motion is studied by two canonical transformations namely normal coordinate transformation and momentum transformation on molecular Hamiltonian. It is shown that by these transformations we can…
Describing open quantum systems far from equilibrium is challenging, in particular when the environment is mesoscopic, when it develops nonequilibrium features during the evolution, or when the memory effects cannot be disregarded. Here, we…
We investigate the motion of a colloidal particle driven out of equilibrium by an external torque. We use the molecular dynamics simulation that is alternative to the numerical integration approach based on the Langevin equation and is…
We present a means of studying rare reactive pathways in open quantum systems using Transition Path Theory and ensembles of quantum jump trajectories. This approach allows for elucidation of reactive paths for dissipative, nonadiabatic…