相关论文: First-principles statistical mechanics approach to…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

Extensions of the standard model that lead to first-order phase transitions in the early universe can produce a stochastic background of gravitational waves, which may be accessible to future detectors. Thermodynamic observables at the…

An interface description and numerical simulations of model A kinetics are used for the first time to investigate the intra-surface kinetics of phase ordering on corrugated surfaces. Geometrical dynamical equations are derived for the…

We study a stochastic lattice gas of particles undergoing asymmetric diffusion in two dimensions. Transitions between a low-density uniform phase and high-density non-uniform phases characterized by localized or extended structure are…

We propose a new approach to characterizing the depths of optical lattices, in which an atomic gas is given a finite initial momentum, which leads to high amplitude oscillations in the zeroth diffraction order which are robust to…

We propose an optical lattice setup to investigate spin chains and ladders. Electric and magnetic fields allow us to vary at will the coupling constants, producing a variety of quantum phases including the Haldane phase, critical phases,…

We investigate in this paper the ground state and the nature of the transition from an orientational ordered phase at low temperature to the disordered state at high temperature in a molecular crystal. Our model is a Potts model which takes…

In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…

We develop a theoretical framework to understand the preparation and relaxation of a metastable Mott insulator state within the first excited band of a 1D optical lattice. The state is loaded by "lifting" atoms from the ground to the first…

Within the framework of Lorentz model for description of viscoelastic medium the influence of deformational defect of the shear modulus is studied on melting of ultrathin lubricant film confined between the atomically flat solid surfaces.…

We consider both equilibrium and kinetic aspects of the phase separation (``thermal faceting") of thermodynamically unstable crystal surfaces into a hill--valley structure. The model we study is an Ising lattice gas for a simple cubic…

We investigate the phase diagram and critical behavior of a three-dimensional lattice CP(N-1) model in the large-N limit. Numerical evidence of first-order transitions is always observed for sufficiently large values of N, i.e. N>2 up to…

First, we present a two-dimensional lattice gas model with anisotropic interactions which explains the experimentally observed transition from a dominant c(2x2) ordering of the CdTe(001) surface to a local (2x1) arrangement of the Cd atoms…

The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…

Electronic systems living on Archimedean lattices such as kagome and square-octagon networks are presently being intensively discussed for the possible realization of topological insulating phases. Coining the most interesting electronic…

Capillary phenomena are involved in many industrial processes, especially those dealing with composite manufacturing. However, their modelling is still challenging. Therefore, a finite element setting is proposed to better investigate this…

Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…

We prove the existence of an ordered low temperature phase in a model of soft-self-avoiding closed random surfaces on a cubic lattice by a suitable extension of Peierls contour method. The statistical weight of each surface configuration…

Many-mode interacting Bose gases (1D,2D,3D) are simulated from first principles. The model uses a second-quantized Hamiltonian with two-particle interactions (possibly ranged), external potential, and interactions with an environment, with…

In this work, we demonstrate a new system for the examination of gas interactions with surfaces via Atom Probe Tomography. This system provides the capability to examine the surface and subsurface interactions of gases with a wide range of…