相关论文: First-principles statistical mechanics approach to…
We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crystal surfaces. As an example we study the reduction of a…
The dynamics at the critical-point of a general first-order quantum phase transition in a finite system is examined, from an algebraic perspective. Suitable Hamiltonians are constructed whose spectra exhibit coexistence of states…
We study dynamical behaviors of one-dimensional stochastic lattice gases with repulsive interactions whose span can be arbitrary large. We endow the system with a zero-temperature dynamics, so that the hops to empty sites which would have…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
The problem of the orientational ordering transition for lattice-gas models of liquid crystals is discussed in the low-dimensional case $d=1,2$. For isotropic short-range interactions, orientational long-range order at finite temperature is…
The relaxed geometries and electronic properties of the hydrogenated phases of the Si(111)-7$\times$7 surface are studied using first-principles molecular dynamics. A monohydride phase, with one H per dangling bond adsorbed on the bare…
Considering one-dimensional nonminimally-coupled lattice gauge theories, a class of nonlocal one-dimensional systems is presented, which exhibits a phase transition. It is shown that the transition has a latent heat, and, therefore, is a…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
We study the vicinal surface of the restricted solid-on-solid model coupled with the Langmuir adsorbates which we regard as two-dimensional lattice gas without lateral interaction. The effect of the vapor pressure of the adsorbates in the…
A lattice gas with infinite repulsion between particles separated by $\leq 1$ lattice spacing, and nearest-neighbor hopping dynamics, is subject to a drive favoring movement along one axis of the square lattice. The equilibrium (zero drive)…
Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…
The adsorbed atoms exhibit tendency to occupy a triangular lattice formed by periodic potential of the underlying crystal surface. Such a lattice is formed by, e.g., a single layer of graphane or the graphite surfaces as well as (111)…
The study of liquid-gas phase transition in heavy ion collisions has generated a lot of interest amongst the nuclear physicists in the recent years. In heavy ion collisions, there is no direct way of measuring the state variables like…
We introduce a one-dimensional non-equilibrium lattice gas model representing the processive motion of dynein molecular motors over the microtubule. We study both dynamical and stationary state properties for the model consisting of…
Previous and present "academic" research aiming at atomic scale understanding is mainly concerned with the study of individual molecular processes possibly underlying materials science applications. Appealing properties of an individual…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
We analyse numerically the critical behavior of an absorbing phase transition in a conserved lattice gas in an external field. The external field is realized as a spontaneous creation of active particles which drives the system away from…
We consider an off-lattice liquid crystal pair potential in strictly two dimensions. The potential is purely repulsive and short-ranged. Nevertheless, by means of a single parameter in the potential, the system is shown to undergo a…
The formation and melting of a mono-layered charged dust particle crystal in a DC glow discharge Argon plasma is studied. The nature of the melting/formation process is established as a first order phase transition from the nature of the…
We present and discuss the results of ab initio DFT plane-wave supercell calculations of the atomic and molecular oxygen adsorption and diffusion on the LaMnO3 (001) surface which serves as a model material for a cathode of solid oxide fuel…