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Computational efficiency demands discretised, hierarchically organised, and individually adaptive time-step sizes (known as the block-step scheme) for the time integration of N-body models. However, most existing N-body codes adapt…
The effective independent-particle (mean-field) approximation of the Hubbard Hamiltonian is described in a many-body basis to develop a formal comparison with the exact diagonalization of the full Hubbard model, using small atomic chain as…
Simulations of biophysical systems inevitably include steps that correspond to time integrations of ordinary differential equations. These equations are often related to enzyme action in the synthesis and destruction of molecular species,…
We construct a measure for the adiabatic contribution to quantum transitions in an arbitrary basis, tackling the generic complex case where dynamics is only partially adiabatic, simultaneously populates several eigenstates and transitions…
We review our results for the dynamics of isolated many-body quantum systems described by one-dimensional spin-1/2 models. We explain how the evolution of these systems depends on the initial state and the strength of the perturbation that…
Compounding error, where small prediction mistakes accumulate over time, presents a major challenge in learning-based control. For example, this issue often limits the performance of model-based reinforcement learning and imitation…
Although atomistic simulations of proteins and other biological systems are approaching microsecond timescales, the quality of trajectories has remained difficult to assess. Such assessment is critical not only for establishing the…
The large-scale dynamics of a two-fluid system with a time dependent interaction is studied analytically and numerically. We show how a rapid transition can significantly suppress the large-scale curvature perturbation and present…
Transition pathways of stochastic dynamical systems are typically approximated by instantons. Here we show, using a dynamical system containing two competing pathways, that at low-to-intermediate temperatures, instantons can fail to capture…
Simulating open quantum systems is key to understanding non-equilibrium processes, as persistent influence from the environment induces dissipation and can give rise to steady-state phase transitions. A common strategy is to embed the…
Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…
Cell tracking and segmentation assist biologists in extracting insights from large-scale microscopy time-lapse data. Driven by local accuracy metrics, current tracking approaches often suffer from a lack of long-term consistency and the…
Molecular dynamics simulates the~movements of atoms. Due to its high cost, many methods have been developed to "push the~simulation forward". One of them, metadynamics, can hasten the~molecular dynamics with the~help of variables describing…
Identifying and classifying quantum phases from measurable time series in many-body dynamics have significant values, yet face formidable challenges, requiring profound knowledge of physicists. Here, to achieve a pure data-driven machine…
Physical implementations of quantum computation must be scrutinized about their reliability under real conditions, in order to be considered as viable candidates. Among the proposed models, those based on adiabatic quantum dynamics have…
The scaling of the number of Rydberg excitations in a laser-driven cloud of atoms with the interaction strength is found to be affected by the finite size of the system. The scaling predicted by a theoretical model is compared with results…
A two-component interaction model is introduced herein, which allows to describe macroscopic miscibility with various modes of tunable micro-segregation, ranging from phase separation to micro-segregation, and in excellent agreement for…
When two simulation units in a continuous-time co-simulation are connected via some variable $q$, and both simulation units have an internal state which represents the time integral of $q$, there will generally be a discrepancy between…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…