相关论文: Structure factor and dynamics of the helix-coil tr…
The dynamic structure factor of a normal Fermi gas is investigated by using the moment method for the Boltzmann equation. We determine the spectral function at finite temperatures over the full range of crossover from the collisionless…
In molecular dynamics, statistics of transitions, such as the mean transition time, are macroscopic observables which provide important dynamical information on the underlying microscopic stochastic process. A direct estimation using…
In this paper we suggest a theoretical method based on the statistical mechanics for treating the alpha-helix-random coil transition in alanine polypeptides. We consider this process as a first-order phase transition and develop a theory…
The dynamical structure factor of a Coulomb crystal of ions is calculated at arbitrary temperature below the melting point taking into account multi-phonon processes in the harmonic approximation. In a strongly coupled Coulomb ion liquid,…
We propose a simple dynamical model for a glass transition. The dynamics is described by a Langevin equation in a piecewise parabolic free energy landscape, modulated by a temperature dependent overall curvature. The zero-curvature point…
We have carried out a microscopic study of the dynamic structure factor of liquid $^4$He across the normal-superfluid transition temperature using the path integral Monte Carlo method. The ill-posed problem of the inverse Laplace transform,…
I consider several Langevin and Fokker-Planck classes of dynamics for scalar field theories in contact with a thermal bath at temperature T. These models have been applied recently in the numerical description of the dynamics of second…
Within the mode-coupling theory for ideal glass-transitions, the mean-squared displacement and the correlation function for density fluctuations are evaluated for a colloidal liquid of particles interacting with a square-well potential for…
A Hamiltonian dynamics is defined for the XY model by adding a kinetic energy term. Thermodynamical properties (total energy, magnetization, vorticity) derived from microcanonical simulations of this model are found to be in agreement with…
We numerically study thermodynamic and structural properties of the one-component Gaussian core model (GCM) at very high densities. The solid-fluid phase boundary is carefully determined. We find that the density dependence of both the…
We present a new time-dependent Density Functional approach to study the relaxational dynamics of an assembly of interacting particles subject to thermal noise. Starting from the Langevin stochastic equations of motion for the velocities of…
We extract electron transport properties from atomistic simulations of a two-component plasma, by mapping the long-wavelength behaviour to a two-fluid model. The mapping procedure is performed via Markov Chain Monte Carlo sampling over…
We report a study on the static and dynamic properties of several liquid 5$d$ transition metals at thermodynamic conditions near their respective melting points. This is performed by resorting to ab initio molecular dynamics simulations in…
We present extensive results from 2-dimensional simulations of phase separation kinetics in a model with order-parameter dependent mobility. We find that the time-dependent structure factor exhibits dynamical scaling and the scaling…
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…
We compute the zero-temperature dynamical structure factor of one-dimensional liquid $^4$He by means of state-of-the-art Quantum Monte Carlo and analytic continuation techniques. By increasing the density, the dynamical structure factor…
We develop a framework of causal hydrodynamic fluctuations in one-dimensional expanding system performing linearisation of the hydrodynamic equations around the boost invariant solution. Through the description of space-time evolution of…
Phase transitions in a classical Heisenberg spin model of a chiral helimagnet with the Dzyaloshinskii--Moriya (DM) interaction in three dimensions are numerically studied. By using the event-chain Monte Carlo algorithm recently developed…
A quantum system can undergo a continuous phase transition at the absolute zero of temperature as some parameter entering its Hamiltonian is varied. These transitions are particularly interesting for, in contrast to their classical finite…
Mean square displacements of hydrogen atoms in glass-forming materials and proteins, as reported by incoherent elastic neutron scattering, show kinks in their temperature dependence. This crossover, known as the dynamical transition,…