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We consider a system of one-dimensional spinless particles interacting via long-range repulsion. In the limit of strong interactions the system is a Wigner crystal, with excitations analogous to phonons in solids. In a harmonic crystal the…
Current molecular dynamic simulations of biomolecules using multiple time steps to update the slowingly changing force are hampered by an instability occuring at time step equal to half the period of the fastest vibrating mode. This has…
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time step possible is limited not by the physical forces but by…
Protein function does not solely depend on structure but often relies on dynamical transitions between distinct conformations. Despite this fact, our ability to characterize or predict protein dynamics is substantially less developed…
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…
We examine the dynamics of resonance locking in detached, tidally interacting binary systems. In a resonance lock, a given stellar or planetary mode is trapped in a highly resonant state for an extended period of time, during which the spin…
Hybrid ion-atom systems provide an excellent platform for studies of state-resolved quantum chemistry at low temperatures, where quantum effects may be prevalent. Here we study theoretically the process of vibrational relaxation of an…
Optical resonators have shown outstanding abilities to tailor chemical landscapes through enhanced light-matter interaction between confined optical modes and molecule vibrations. We propose a theoretical model to study cooperative…
Optical oscillators present a powerful optimization mechanism. The inherent competition for the gain resources between possible modes of oscillation entails the prevalence of the most efficient single mode. We harness this 'ultrafast'…
Quantum noise in a model of singly resonant frequency doubling including phase mismatch and driving in the harmonic mode is analyzed. The general formulae about the fixed points and their stability as well as the squeezing spectra…
We study the equilibration dynamics of closed finite quantum systems and address the question of the time needed for the system to equilibrate. In particular we focus on the scaling of the equilibration time T_{\mathrm{eq}} with the system…
Many recently introduced enhanced sampling techniques are based on biasing coarse descriptors (collective variables) of a molecular system on the fly. Sometimes the calculation of such collective variables is expensive and becomes a…
Molecular dynamics is one of the most commonly used approaches for studying the dynamics and statistical distributions of many physical, chemical, and biological systems using atomistic or coarse-grained models. It is often the case,…
There is a renewed interest in the derivation of statistical mechanics from the dynamics of closed quantum systems. A central part of this program is to understand how far-from-equilibrium closed quantum system can behave as if relaxing to…
Equilibration of a one-dimensional system of interacting electrons requires processes that change the numbers of left- and right-moving particles. At low temperatures such processes are strongly suppressed, resulting in slow relaxation…
The nonequilibrium dynamics of molecular devices is studied in the framework of a generic model for single-molecule transistors: a resonant level coupled by displacement to a single vibrational mode. In the limit of a broad level and in the…
This paper summarises a numerical investigation of phase mixing in time-independent Hamiltonian systems that admit a coexistence of regular and chaotic phase space regions, allowing also for low amplitude perturbations idealised as periodic…
In systems of coupled oscillators, the effects of complex signaling can be captured by time delays and phase shifts. Here, we show how time delays and phase shifts lead to different oscillator dynamics and how synchronization rates can be…
Paramagnetic molecules can show long spin-coherence times, which make them good candidates as quantum bits. Reducing the efficiency of the spin-phonon interaction is the primary challenge towards achieving long coherence times over a wide…
Recent experiments in polariton chemistry have demonstrated that reaction rates can be modified by vibrational strong coupling to an optical cavity mode. Importantly, this modification only occurs when the frequency of the cavity mode is…