相关论文: Structural relaxation in atomic clusters: Master e…
The study of systems with multiple (not necessarily degenerate) metastable states presents subtle difficulties from the mathematical point of view related to the variational problem that has to be solved in these cases. We introduce the…
Molecular dynamics simulations are performed to investigate heterogeneous dynamics in amorphous glassy materials under oscillatory shear strain. We consider three-dimensional binary Lennard-Jones mixture well below the glass transition…
We derive and analyze a novel approach for modeling and computing the mechanical relaxation of incommensurate 2D heterostructures. Our approach parametrizes the relaxation pattern by the compact local configuration space rather than real…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
The nature may be disclosed that the glass transition is only determined by the intrinsic 8 orders of instant 2-D mosaic geometric structures, without any presupposition and relevant parameter. An interface excited state on the geometric…
A new master equation to mimic the dynamics of a collection of interacting random walkers in an open system is proposed and solved numerically.In this model, the random walkers interact through excluded volume interaction (single-file…
Many problems in physics, material sciences, chemistry and biology can be abstractly formulated as a system that navigates over a complex energy landscape of high or infinite dimensions. Well-known examples include phase transitions of…
The equilibrium free energy landscape of off-lattice model heteropolymers as a function of an internal coordinate, namely the end-to-end distance, is reconstructed from out-of-equilibrium steered molecular dynamics data. This task is…
The dynamics of two 12-monomer heteropolymers on the square lattice is studied exactly within the master equation approach. The time evolution of the occupancy of the native state is determined. At low temperatures, the median folding time…
In order to better understand the occurrence of phase transitions, we adopt an approach based on the study of energy landscapes: The relation between stationary points of the potential energy landscape of a classical many-particle system…
The magnetic relaxation and hysteresis of a system of single domain particles with dipolar interactions are studied by Monte Carlo simulations. We model the system by a chain of Heisenberg classical spins with randomly oriented easy-axis…
We analyze the structure of the energy landscape of a well-relaxed 1000-atom model of amorphous silicon using the activation-relaxation technique (ART nouveau). Generating more than 40,000 events starting from a single minimum, we find that…
The potential energy landscape in the Kob-Andersen Lennard-Jones binary mixture model has been studied carefully from liquid down to the supercooled regime, from T =2 down to T =0.46. One thousand of independent configurations along the…
Various methods achieving importance sampling in ensembles of nonequilibrium trajectories enable to estimate free energy differences and, by maximum-likelihood post-processing, to reconstruct free energy landscapes. Here, based on Bayes…
We address the microscopic derivation of a quantum master equation in Lindblad form for the dynamics of a massive test particle with internal degrees of freedom interacting through collisions with a background ideal gas. When either…
Molecular dynamics calculations of the vibrational behavior of atoms in a Lennard-Jones 147-atom cluster revealed that the relaxation and the stability of the collective vibration of atoms in the cluster depend on the extent of the…
The aging dynamics of a simple model glass is numerically investigated observing how it takes place in the potential energy landscape $V$. Partitioning the landscape in basins of minima of $|\nabla V|^2$, we are able to elucidate some…
Isomorphs are lines in the density-temperature plane of certain "strongly-correlating" or "Roskilde simple" liquids where two-point structure and dynamics have been shown to be close to identical up to a scale transformation. Here we…
A quantum mechanical treatment of an asymmetric double-well potential (DWP) interacting with a heat bath is presented for circumstances where the contribution of higher vibrational levels to the relaxation dynamics cannot be excluded from…
We conduct molecular dynamics simulations of the collision of atomic clusters with a weakly-attractive surface. We focus on an intermediate regime, between soft-landing and fragmentation, where the cluster undergoes deformation on impact…