Related papers: Simulating Passage through a Cascade of Conical In…
We consider non-adiabatic transitions in multiple dimensions, which occur when the Born-Oppenheimer approximation breaks down. We present a general, multi-dimensional algorithm which can be used to accurately and efficiently compute the…
Inspired by biological swimming and flying with distributed sensing, we propose a data-driven approach for load estimation that relies on complex networks. We exploit sparse, real-time pressure inputs, combined with pre-trained transition…
We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified,…
Simulation models for pedestrian crowds are a ubiquitous tool in research and industry. It is crucial that the parameters of these models are calibrated carefully and ultimately it will be of interest to compare competing models to decide…
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…
Buoyancy-induced (Rayleigh-Benard) convection of a fluid between two horizontal plates is a central paradigm for studying the transition to complex spatiotemporal dynamics in sustained nonequilibrium systems. To improve the analysis of…
Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required.…
Mixed quantum-classical methods, such as surface hopping and Ehrenfest dynamics, have proven useful for describing molecular processes involving multiple electronic states. These methods require propagating many independent trajectories,…
Nonadiabatic dynamics around an avoid crossing or a conical intersection play a crucial role in the photoinduced processes of most polyatomic molecules. The present work shows that the topological phase in conical intersection makes the…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for…
The motion of electrons and nuclei in photochemical events often involve conical intersections, degeneracies between electronic states. They serve as funnels for nuclear relaxation - on the femtosecond scale - in processes where the…
For an elastic system that is non-conservative but autonomous, subjected for example to time-independent loading by a steadily flowing fluid (air or water), a dangerous bifurcation, such as a sub-critical bifurcation, or a cyclic fold, will…
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…
Self-accelerating Airy matter waves offer a clean setting to access the cubic Kennard phase. Here we reconstruct the relative phase of simulated Airy-shaped Bose-Einstein condensates in free space, a regime approached in microgravity, from…
In the absence of losses the phase of a Bose-Einstein condensate undergoes collapses and revivals in time due to elastic atomic interactions. As experiments necessarily involve inelastic collisions, we develop a model to describe the phase…
The definition of a consistent evolution equation for statistical hybrid quantum-classical systems is still an open problem. In this paper we analyze the case of Ehrenfest dynamics on systems defined by a probability density and identify…
We describe an efficient numerical method for simulating the dynamics of interacting spin ensembles in the presence of dephasing and decay. The method builds on the discrete truncated Wigner approximation for isolated systems, which…
An accurate description of the nonequilibrium dynamics of systems with coupled spin and bosonic degrees of freedom remains theoretically challenging, especially for large system sizes and in higher than one dimension. Phase space methods…
In this article we present a general framework for non-concave robust stochastic control problems under model uncertainty in a discrete time finite horizon setting. Our framework allows to consider a variety of different path-dependent…