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The quantum adiabatic theorem is a fundamental result in quantum mechanics, with a multitude of applications, both theoretical and practical. Here, we investigate the dynamics of adiabatic processes for quantum many-body systems %in detail…
Soft nanosystems are electronic nanodevices, such as suspended carbon nanotubes or molecular junctions, whose transport properties are modulated by soft internal degrees of freedom, for example slow vibrational modes. In this review,…
Incorporating nuclear quantum effects into nonadiabatic dynamics remains a significant challenge. Herein we introduce new nonadiabatic dynamics approaches based on the recently developed constrained nuclear-electronic orbital (CNEO) theory.…
We introduce a flexible, scalable Bayesian inference framework for nonlinear dynamical systems characterised by distinct and hierarchical variability at the individual, group, and population levels. Our model class is a generalisation of…
We propose numerical simulations of viscoelastic fluids based on a hybrid algorithm combining Lattice-Boltzmann models (LBM) and Finite Differences (FD) schemes, the former used to model the macroscopic hydrodynamic equations, and the…
Simulation of non-adiabatic dynamics of a quantum system coupled to dissipative environments poses significant challenges. New sophisticated methods are regularly being developed with an eye towards moving to larger systems and more…
We present a new method, called SISYPHUS (Stochastic Iterations to Strengthen Yield of Path Hopping over Upper States), for extending accessible time-scales in atomistic simulations. The method proceeds by separating phase space into…
We consider nonadiabatic transitions in explicitly time-dependent systems with Hamiltonians of the form $\hat{H}(t) = \hat{A} +\hat{B} t + \hat{C}/t$, where $t$ is time and $\hat{A}$, $\hat{B}$, $\hat{C}$ are Hermitian $N\times N$ matrices.…
Interfacial fluctuations in a two-phase binary fluid mixture reveal signatures of underlying physical processes that occur within each phase and on a range of spatial and temporal scales. In this study, we investigate a model binary fluid…
Mechanochemical processes on surfaces such as the cellular cortex or epithelial sheets, play a key role in determining patterns and shape changes of biological systems. To understand the complex interplay of hydrodynamics and material flows…
The non-Markovian dynamics of open quantum systems is still a challenging task, particularly in the non-perturbative regime at low temperatures. While the Stochastic Liouville-von Neumann equation (SLN) provides a formally exact tool to…
Many natural and technological systems fail to adapt to changing external conditions and move to a different state if the conditions vary too fast. Such "non-adiabatic" processes are ubiquitous, but little understood. We identify these…
The nonequilibrium variational-cluster approach is applied to study the real-time dynamics of the double occupancy in the one-dimensional Fermi-Hubbard model after different fast changes of hopping parameters. A simple reference system,…
We propose a method to speed up the quantum adiabatic algorithm using catalysis by many-body delocalization. This is applied to random-field antiferromagnetic Ising spin models. The algorithm is catalyzed in such a way that the evolution…
This paper proposes a low order geometrically exact flexible beam formulation based on the utilisation of generic beam shape functions to approximate distributed kinematic properties of the deformed structure. The proposed nonlinear beam…
Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…
Accurate models are essential for design, performance prediction, control, and diagnostics in complex engineering systems. Physics-based models excel during the design phase but often become outdated during system deployment due to changing…
Adiabatic control is a fundamental technique for manipulating quantum systems, guided by the quantum adiabatic theorem, which ensures suppressed nonadiabatic transitions under slow parameter variations. Quantum annealing, a heuristic…
Analysis of heterogeneous patterns in complex spatio-temporal data finds usage across various domains in applied science and engineering, including training autonomous vehicles to navigate in complex traffic scenarios. Motivated by…
Non-adiabatic transitions are studied in a spin-boson model with multiple scattering points. In order to generalize the Landau-Zener formula, which describes the case of a single scattering point, we define an ``effective gap'' for a set of…