Related papers: The DNA Nucleobase Thymine in Motion - Intersystem…
We study the electrical conductance $G$ and the thermopower $S$ of single-molecule junctions, and reveal signatures of different transport mechanisms: off-resonant tunneling, on-resonant coherent (ballistic) motion, and multi-step hopping.…
Nonlinear dynamical systems may be exposed to tipping points, critical thresholds at which small changes in the external inputs or in the systems parameters abruptly shift the system to an alternative state with a contrasting dynamical…
When implementing a non-continuous controller for a cyber-physical system, it may happen that the evolution of the closed-loop system is not anymore piecewise differentiable along the trajectory, mainly due to conditional statements inside…
A computational study of I-BODIPY (2-ethyl-4,4-difluoro-6,7-diiodo-1,3-dimethyl-4-bora-3a,4a-diaza-s-indacene) was conducted to investigate its photophysical properties as a potential triplet photosensitizer for singlet oxygen generation.…
The nonequilibrium behaviour of a core-shell nanoparticle has been studied by Monte- Carlo simulation. The core consists of Ising spins of $\sigma=1/2$ and the shell contains Ising spins of $S=1$. The interactions within the core and in the…
One of the most actively debated issues in the study of the glass transition is whether a mean-field description is a reasonable starting point for understanding experimental glass formers. Although the mean-field theory of the glass…
Aging dynamics in glassy systems is investigated by considering the hopping motion in a rugged energy landscape whose deep minima are characterized by an exponential density of states. In particular we explore the behavior of a generic…
Ab initio molecular dynamics including non-adiabatic and spin-orbit couplings on equal footing is used to unravel the deactivation of cytosine after UV light absorption. Intersystem crossing (ISC) is found to compete directly with internal…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
Trajectory surface hopping (TSH) is one of the most widely used quantum-classical algorithms for nonadiabatic molecular dynamics. Despite its empirical effectiveness and popularity, a rigorous derivation of TSH as the classical limit of a…
Higher-order topological crystalline phases in low-dimensional interacting quantum systems represent a challenging and largely unexplored research topic. Here, we derive a Hamiltonian describing fermions interacting through correlated…
The gas phase relaxation dynamics of photoexcited 5-azacytosine has been investigated by means of SHARC (surface-hopping including arbitrary couplings) molecular dynamics, based on accurate multireference electronic structure computations.…
Nuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are completely neglected in all current mixed quantum-classical methods…
We review work by the authors on thermal activation in nanoscopic magnetic systems. These systems present unique difficulties in analyzing noise-induced escape over a barrier, including the presence of nonlocal interactions, nongradient…
We study the two-step spin crossover in a double-layered elastic model based on transition metal complexes each taking high spin (HS) and low spin (LS) states. Here, only the simplest elastic interactions between adjacent molecules are…
We report the development of programs for on-the-fly surface hopping dynamics simulations in the gas and condensed phases on the potential energy surfaces computed by multistate multireference perturbation theory (XMS-CASPT2) with full…
The intersystem crossing (ISC) is an important process in many solid-state atomlike impurities. For example, it allows the electronic spin state of the nitrogen-vacancy (NV) center in diamond to be initialized and read out using optical…
Open quantum many-body systems with controllable dissipation can exhibit novel features in their dynamics and steady states. A paradigmatic example is the dissipative transverse field Ising model. It has been shown recently that the steady…
Hopping transport, characterized by carrier tunneling between localized states, is a key mechanism in disordered materials such as organic semiconductors, perovskites, nitride alloys, and 2D material-based inks. Two main regimes are…
An Aluminum nanowire switches from superconducting to normal as the current is increased in an upsweep. The switching current (I_s) averaged over upsweeps approximately follows the depairing critical current (I_c) but falls below it.…