Related papers: Studying rare nonadiabatic dynamics with transitio…
Simulating spontaneous structural rearrangements in macromolecules with classical Molecular Dynamics (MD) is an outstanding challenge. Conventional supercomputers can access time intervals up to tens of $\mu$s, while many key events occur…
Understanding how non-adiabatic terms affect quantum dynamics is fundamental to improving various protocols for quantum technologies. We present a novel approach to computing the Adiabatic Gauge Potential (AGP), which gives information on…
Atypical, rare trajectories of dynamical systems are important: they are often the paths for chemical reactions, the haven of (relative) stability of planetary systems, the rogue waves that are detected in oil platforms, the structures that…
The appearance of so-called exceptional points in the complex spectra of non-Hermitian systems is often associated with phenomena that contradict our physical intuition. One example of particular interest is the state-exchange process…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
The dynamics of a one-dimensional stochastic system of classical particles consisting of asymmetric death and branching processes is studied. The dynamical activity, defined as the number of configuration changes in a dynamical trajectory,…
We employ the quantum jump trajectory approach to construct a systematic framework to study the thermodynamics at the trajectory level in a nonequilibrium open quantum system under discrete feedback control. Within this framework, we derive…
The computer simulation of many molecular processes is complicated by long time scales caused by rare transitions between long-lived states. Here, we propose a new approach to simulate such rare events, which combines transition path…
Using a generalized energy-conserving transition probability, it is shown how nonadiabatic calculations, within the Wigner-Heisenberg representation of quantum mechanics, can be reliably extended to far longer times than those allowed by a…
We investigate a stochastic approach to non-equilibrium quantum spin systems based on recent insights linking quantum and classical dynamics. Exploiting a sequence of exact transformations, quantum expectation values can be recast as…
We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstrained exploration of multiple reaction routes. Time…
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 study classical stochastic systems with discrete states, coupled to switching external environments. For fast environmental processes we derive reduced dynamics for the system itself, focusing on corrections to the adiabatic limit of…
We develop a semi-classical method to simulate the motion of atoms in a dissipative optical lattice. Our method treats the internal states of the atom quantum mechanically, including all nonadiabatic couplings, while position and momentum…
Quantum adiabatic evolutions find a broad range of applications in quantum physics and quantum technologies. The traditional form of the quantum adiabatic theorem limits the speed of adiabatic evolution by the minimum energy gaps of the…
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…
Adiabatic state engineering is a powerful technique in quantum information and quantum control. However, its performance is limited by the adiabatic theorem of quantum mechanics. In this scenario, shortcuts to adiabaticity, such as provided…
Non-adiabatic charge pumping through a single-level quantum dot with periodically modulated parameters is studied theoretically. By means of a quantum-master-equation approach the full counting statistics of the system is obtained. We find…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
We study nonadiabatic electron transfer within the biased spin-boson model. We calculate the incoherent transfer rate in analytic form at all temperatures for a power law form of the spectral density of the solvent coupling. In the Ohmic…