Related papers: A general method to describe intersystem crossing …
We address the issues of decoherence, frustrated hops and internal consistency in surface hopping. We demonstrate that moving away from an independent-trajectory picture is the strategy which allows us to propose a robust surface hopping…
The spin-orbit interaction of light is a crucial concept for understanding the electromagnetic properties of a material and realizing the spin-controlled manipulation of optical fields. Achieving these goals requires a complete description…
In this work, we describe various improved implementations of the mapping approach to surface hopping (MASH) for simulating nonadiabatic dynamics. These include time-reversible and piecewise-continuous integrators, which is only formally…
We present some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a switched random process to keep closer to equilibrium at each time, thanks…
Ring Polymer Surface-Hopping (RPSH) has been recently introduced as a well-tailored method for incorporating nuclear quantum effects (NQEs), such as zero-point energy and tunneling, into non-adiabatic molecular dynamics simulations. The…
The importance of triplet states in the photorelaxation dynamics of SO2 is studied by mixed quantum-classical dynamics simulations. Using the Surface Hopping including ARbitrary Couplings (Sharc) method, intersystem crossing processes…
The dynamics of open quantum systems is often modelled using master equations, which describe the expected outcome of an experiment (i.e., the average over many realizations of the same dynamics). Quantum trajectories, instead, model the…
We develop a multi-state generalisation of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the original MASH method to be able to treat…
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 standard motion control with feedback of the output displacement cannot handle unforeseen contact with environment without penetrating into the soft, i.e. viscoelastic, materials or even damaging the fragile materials. Robotics and…
Non-adiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings between them, calculated at a chosen level of theory, yet…
Context. We present a model-free method for mapping surface brightness variations. Aims. We aim to develop a method that is not dependent on either stellar atmosphere models or limb-darkening equation. This method is optimized for exoplanet…
A time-dependent no-recrossing dividing surface is shown to lead to a new criterion for identifying reactive trajectories well before they are evolved to infinite time. Numerical dynamics simulations of a dissipative anharmonic…
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…
A damped and driven collective spin system is analyzed by using quantum state diffusion. This approach allows for a mostly analytical treatment of the investigated non-equilibrium quantum many body dynamics, which features a phase…
Fewest-switches surface hopping is studied in the context of quantum-classical Liouville dynamics. Both approaches are mixed quantum-classical theories that provide a way to describe and simulate the nonadiabatic quantum dynamics of…
The topology of a topological material can be encoded in its surface states. These surface states can only be removed by a bulk topological quantum phase transition into a trivial phase. Here we use photoemission spectroscopy to image the…
It is well known that fewest-switches surface hopping (FSSH) fails to correctly capture the quadratic scaling of rate constants with diabatic coupling in the weak-coupling limit, as expected from Fermi's golden rule and Marcus theory. To…
A theoretical justification of the empirical surface hopping method for the laser-driven molecular dynamics is given utilizing the formalism of the exact factorization of the molecular wavefunction [Abedi et al., PRL $\textbf{105}$, 123002…
We propose a semiclassical framework for solving open quantum dynamics in driven-dissipative spin systems. Our method consists of generalized spin-wave approximations tailored to describing quantum trajectories unravelled from the master…