相关论文: Structural relaxation in atomic clusters: Master e…
Energy landscape analysis is a data-driven method to analyze multidimensional time series, including functional magnetic resonance imaging (fMRI) data. It has been shown to be a useful characterization of fMRI data in health and disease. It…
Recent very large molecular dynamics simulations of homogeneous nucleation with $(1-8) \cdot 10^9$ Lennard-Jones atoms [Diemand et al. J. Chem. Phys. {\bf 139}, 074309 (2013)] allow us to accurately determine the formation free energy of…
In this paper, we consider how gas damping affects the dynamical evolution of gas-embedded star clusters. Using a simple three-component (i.e. one gas and two stellar components) model, we compare the rates of mass segregation due to…
The relationship between short and long time relaxation dynamics is obtained for a simple solvable two-level energy landscape model of a glass. This is done through means of the Kramers transition theory, which arises in very natural manner…
In principle, all of the dynamical complexities of many-body systems are encapsulated in the potential energy landscapes on which the atoms move - an observation that suggests that the essentials of the dynamics ought to be determined by…
We use molecular dynamics computer simulations to investigate the relaxation dynamics of a binary Lennard-Jones liquid confined in a narrow pore. We find that the average dynamics is strongly influenced by the confinement in that time…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
We explore whether the topology of energy landscapes in chemical systems obeys any rules and what these rules are. To answer this and related questions we use several tools: (i)Reduced energy surface and its density of states, (ii)…
Though the existence of two-level systems (TLS) is widely accepted to explain low temperature anomalies in the sound absorption, heat capacity, thermal conductivity and other quantities, an exact description of their microscopic nature is…
The free energy of a 600-atom Lennard-Jones cluster is calculated as a function of surface and bulk crystallinity in order to study the structural transformations that occur in the core of medium sized clusters. Within the order parameter…
Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of…
The energy landscapes of proteins have evolved to be different from most random heteropolymers. Many studies have concluded that evolutionary selection for rapid and reliable folding to a given structure that is stable at biological…
We apply a recently introduced method for global optimization to determine the ground state energy and configuration for model metallic clusters. The global minimum for a given N-atom cluster is found by following the damped dynamics of the…
It is possible to formulate the thermodynamics of a glass forming system in terms of the properties of inherent structures, which correspond to the minima of the potential energy and build up the potential energy landscape in the…
We study classical energy-momentum ($E$-$m$) diagrams for rotational motion of dipolar asymmetric top molecules in strong external fields. Static electric fields, nonresonant linearly polarized laser fields, and collinear combinations of…
It is shown how the phase-damping master equation, either in Markovian and nonMarkovian regimes, can be obtained as an averaged random unitary evolution. This, apart from offering a common mathematical setup for both regimes, enables us to…
Relaxation modulus and creep compliance corresponding to fractional anti-Zener and Zener models are calculated and restrictions on model parameters narrowing thermodynamical constraints are posed in order to ensure relaxation modulus and…
Using molecular dynamics computer simulations we investigate the dependence of bulk properties of a Lennard-Jones glass on the cooling rate with which the glass was produced. By studying the clusters formed by the nearest neighbor shells of…
We present a simulation technique to evaluate the most important quantity for nucleation processes: the nucleation barrier, i.e. the free energy of formation of the critical cluster. The method is based on stabilizing a small cluster by…
The aging properties of a simple free-energy landscape model for the primary relaxation in supercooled liquids are investigated. The intermediate scattering function and the rotational correlation functions are calculated for the generic…