Related papers: NATPS: Nonadiabatic Transition Path Sampling Using…
While continuous diffusion models have achieved remarkable success, discrete diffusion offers a unified framework for jointly modeling text and images. Beyond unification, discrete diffusion provides faster inference, finer control, and…
Linear non-unitary dynamics arise in open quantum systems, non-Hermitian models, and numerical evolution problems, yet current quantum algorithms do not cleanly separate coherent and dissipative effects at the design level. We introduce…
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 theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
Phase-averaging is a fundamental approach for investigating periodic and non-stationary phenomena. In fluid dynamics, these can be generated by rotating blades such as propellers/turbines or by pulsed jets. Traditional phase-averaging…
Generative models such as diffusion models, excel at capturing high-dimensional distributions with diverse input modalities, e.g. robot trajectories, but are less effective at multi-step constraint reasoning. Task and Motion Planning (TAMP)…
Molecular dynamics (MD) simulation is widely used to study protein conformations and dynamics. However, conventional simulation suffers from being trapped in some local energy minima that are hard to escape. Thus, most computational time is…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…
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…
The TASEP is a paradigmatic model from non-equilibrium statistical physics, which describes particles hopping along a lattice of discrete sites. The TASEP is applicable to a broad range of different transport systems, but does not consider…
Enhanced sampling techniques have become an essential tool in computational chemistry and physics, where they are applied to sample activated processes that occur on a time scale that is inaccessible to conventional simulations. Despite…
We study effects of nonadiabatic couplings in a model of a diatomic molecule in the context of attosecond transient absorption spectroscopy. By using a model system consisting of four diabatic electronic states and with a variable strength…
Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables(CVs) it can explore complex free energy surfaces…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
We examine the topology of eigenenergy surfaces characterizing the population transfer processes based on adiabatic passage. We show that this topology is the essential feature for the analysis of the population transfers and the prediction…
The TASEP (totally asymmetric simple exclusion process) is a basic model for an one-dimensional interacting particle system with non-reversible dynamics. Despite the simplicity of the model it shows a very rich and interesting behaviour. In…
We present a method for enhanced sampling of molecular dynamics simulations using stochastic resetting. Various phenomena, ranging from crystal nucleation to protein folding, occur on timescales that are unreachable in standard simulations.…
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…
Rare events in molecular dynamics are often related to noise-induced transitions between different macroscopic states (e.g., in protein folding). A common feature of these rare transitions is that they happen on timescales that are on…
Absorbing phase transitions (APTs) are widespread in non-equilibrium systems, spanning condensed matter, epidemics, earthquakes, ecology, and chemical reactions. APTs feature an absorbing state in which the system becomes entrapped, along…