相关论文: Statistical mechanics model for the transit free e…
In the original formulation of vibration-transit (V-T) theory for monatomic liquid dynamics, the transit contribution to entropy was taken to be a universal constant, calibrated to the constant-volume entropy of melting. This model suffers…
The first goal of Vibration-Transit (V-T) theory was to construct a tractable approximate Hamiltonian from which the equilibrium thermodynamic properties of monatomic liquids can be calculated. The Hamiltonian for vibrations in an…
For an MD system representing a monatomic liquid, the distribution of $3N$-dimensional potential energy structures consists of two classes, random and symmetric. This distribution is shown and discussed for liquid Na. The random class…
Within the framework of V-T theory of monatomic liquid dynamics, an exact equation is derived for a general equilibrium time correlation function. The purely vibrational contribution to such a function expresses the system's motion in one…
In V-T theory the atomic motion is harmonic vibrations in a liquid-specific potential energy valley, plus transits, which move the system rapidly among the multitude of such valleys. In its first application to the self intermediate…
A new theoretical model for self dynamic response is developed using Vibration-Transit (V-T) theory, and is applied to liquid sodium at all wavevectors q from the hydrodynamic regime to the free particle limit. In this theory the…
V-T theory is constructed in the many-body Hamiltonian formulation, and differs at the foundation from current liquid dynamics theories. In V-T theory the liquid atomic motion consists of two contributions, normal mode vibrations in a…
In order to test the Vibration-Transit (V-T) theory of liquid dynamics, ab initio density functional theory (DFT) calculations of thermodynamic properties of Na and Cu are performed and compared with experimental data. The calculations are…
We examine the distinct part of the density autocorrelation function Fd(q,t), also called the intermediate scattering function, from the point of view of the vibration-transit (V-T) theory of monatomic liquid dynamics. A similar study has…
We consider for a monatomic liquid the density and current autocorrelation functions from the point of view of the Vibration-Transit (V-T) theory of liquid dynamics. We also consider their Fourier transforms, one of which is measured by…
Statistical mechanics is a powerful framework for analyzing optimization yielding analytical results for matching, optimal transport, and other combinatorial problems. However, these methods typically target the zero-temperature limit,…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
The aim of this paper is to calculate the time dependence of the mean position (and orientation) of a fluid particle when a fluid system at thermodynamic equilibrium is submitted to a mechanical action. The starting point of this novel…
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions…
Spatial multiscale methods have established themselves as useful tools for extending the length scales accessible by conventional statics (i.e., zero temperature molecular dynamics). Recently, extensions of these methods, such as the…
This work presents a general unifying theoretical framework for quantum non-equilibrium systems. It is based on a re-statement of the dynamical problem as one of inferring the distribution of collision events that move a system toward…
A recent description of the motion of atoms in a classical monatomic system in liquid and supercooled liquid states divides the motion into two parts: oscillations within a given many-particle potential valley, and transit motion which…
Using the tools of random matrix theory we develop a statistical analysis of the transport properties of thermoelectric low-dimensional systems made of two electron reservoirs set at different temperatures and chemical potentials, and…
Given two distinct subsets $A,B$ in the state space of some dynamical system, Transition Path Theory (TPT) was successfully used to describe the statistical behavior of transitions from $A$ to $B$ in the ergodic limit of the stationary…
We present the statistical method as a direct extension of the mean first-passage time concept to the analysis of molecular dynamics simulation data of a phase transformation. According to the method, the mean first-passage time…