Related papers: Escaping free-energy minima
We introduce a new method to accurately and efficiently estimate the effective dynamics of collective variables in molecular simulations. Such reduced dynamics play an essential role in the study of a broad class of processes, ranging from…
We propose a new conceptual approach to reach unattained dissipative properties based on the friction of slender concentric sliding columns. We begin by searching for the optimal topology in the simplest telescopic system of two concentric…
Controlled quantum systems such as ultracold atoms can provide powerful platforms to study non-equilibrium dynamics of closed many-body quantum systems, especially since a complete theoretical description is generally challenging. In this…
Motivated by the problem of optimization of force-field systems in physics using large-scale computer simulations, we consider exploration of a deterministic complex multivariate response surface. The objective is to find input combinations…
A popular approach to analyze the dynamics of high-dimensional many-body systems, such as macromolecules, is to project the trajectories onto a space of slowly-varying collective variables, where subsequent analyses are made, such as…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
In the free energy landscape picture of glassy systems, the slow dynamics characteristic of these systems is believed to be due to the existence of a complicated free-energy landscape with many local minima. We show here that for a…
We investigate the dynamics of a gas of non-interacting particle-like soliton waves, demonstrating that phase transitions originate from their collective behavior. This is predicted by solving exactly the nonlinear equations and by…
We introduce a systematic framework to derive the effective Hamiltonian governing the coherent dynamics of non-Markovian open quantum systems. By applying the minimal dissipation principle, we uniquely isolate the coherent contribution to…
The system-environment interaction is simulated by light propagating in coupled photonic waveguides. The profile of the electromagnetic field provides intuitive physical insight to study the Markovian and non-Markovian dynamics of open…
The zero temperature relaxational dynamics of a particle in a short range correlated random potential is addressed. We derive a set of "two-times" mean-field dynamical equations, accounting for a possible mean displacement of the particle…
The self-propelled motion of microscopic bodies immersed in a fluid medium is studied using molecular dynamics simulation. The advantage of the atomistic approach is that the detailed level of description allows complete freedom in…
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping schemes are widely used and can be easily integrated with…
The molecular structure of moving contact lines (MCLs) and the emergence of a corresponding macroscopic dissipation have made the MCL a paradigm of fluid dynamics. Through novel averaging techniques that remove capillary waves smearing we…
We introduce an extension of a recently published method\cite{Mendels2018} to obtain low-dimensional collective variables for studying multiple states free energy processes in chemical reactions. The only information needed is a collection…
The non-Markovian dynamics of a charged particle linearly coupled to a neutral bosonic heat bath is investigated in an external uniform magnetic field. The analytical expressions for the time-dependent and asymptotic friction and diffusion…
Recent advances in quantum simulators permit unitary evolution interspersed with locally resolved mid-circuit measurements. This paves the way for the observation of large-scale space-time structures in quantum trajectories and opens a…
We propose a method of free energy calculation for a system of interacting particles arranged in a Bravais lattice. It will be shown how to treat divergences for infinite unbounded systems with "catastrophic" potetntials like Coulomb and…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…