Related papers: Lattice dynamics of anharmonic solids from first p…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…
We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field…
In this work we study the thermal rectification efficiency, i.e., asymmetric heat flow, of a three-dimensional mass-graded anharmonic lattice of length $N$ and width $W$ by means of nonequilibrium molecular dynamics simulations. The…
We perform molecular dynamics simulations on an interacting electron gas confined to a cylindrical surface and subject to a radial magnetic field and the field of the positive background. In order to study the system at lowest energy states…
We describe a lattice Boltzmann algorithm to simulate liquid crystal hydrodynamics. The equations of motion are written in terms of a tensor order parameter. This allows both the isotropic and the nematic phases to be considered. Backflow…
Lattice mismatch can substantially impact the spatial organization of heterogeneous materials. We examine a simple model for lattice-mismatched solids over a broad range of temperature and composition, revealing both uniform and spatially…
We study the non-equilibrium diffusion dynamics of supersonic lattice solitons in a classical chain of atoms with nearest-neighbor interactions coupled to a heat bath. As a specific example we choose an interaction with cubic anharmonicity.…
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in solids are often based on the harmonic approximation. However, this approximation is known to become inaccurate or to break down completely in many…
We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modeled on the level of the lattice-Boltzmann method while the…
High harmonics have emerged as a powerful ultrafast probe of phonon dynamics and electron-phonon interactions in solids, with most studies focusing on odd harmonics. Here, in a pump-probe setup with variable delay, we theoretically…
We introduce a lattice Boltzmann for simulating an immiscible binary fluid mixture. Our collision rules are derived from a macroscopic thermodynamic description of the fluid in a way motivated by the Cahn-Hilliard approach to…
Effective field theories provide a formalism for categorizing low-energy effects of a high-energy fundamental theory in terms of the low-energy degrees of freedom. This process has been well established in mapping the fundamental theory of…
Guided by a stylized experiment we develop a self-consistent anharmonic phonon concept for nonlinear lattices which allows for explicit "visualization." The idea uses a small external driving force which excites the front particles in a…
We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
A lattice Boltzmann scheme able to model the hydrodynamics of phase separation and two-phase flow is described. Thermodynamic consistency is ensured by introducing a non-ideal pressure tensor directly into the collision operator. We also…
QCD at finite temperature and density is becoming increasingly important for various experimental programmes, ranging from heavy ion physics to astro-particle physics. The non-perturbative nature of non-abelian quantum field theories at…
In the last few years, numerical simulations of QCD on the lattice have reached a new level of accuracy. A wide range of thermodynamic quantities is now available in the continuum limit and for physical quark masses. This allows a…
Technicolor theories provide an elegant mechanism for dynamical electroweak symmetry breaking. We will discuss the use of lattice simulations to study the strongly-interacting dynamics of some of the candidate theories, with matter fields…
Lattice Boltzmann models are briefly introduced together with references to methods used to predict their ability for simulations of systems described by partial differential equations that are first order in time and low order in space…