Lattice Dynamics: Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework (Adv. Theory Simul. 11/2019)

Direct Free Energy Minimisation Techniques Using Quasiharmonic Lattice Dynamics

Analytic and numerical approaches to calculation of derivatives of the free energy with respect to internal and external strains of a crystal are compared using lattice dynamics in the quasiharmonic approximation. The two approaches give very similar results. The analytic values are calculated by a code written by Kantorovich 1] which gives derivatives of free energy with respect to all interna...

Comparative study of quasiharmonic lattice dynamics, molecular dynamics and Debye model applied to MgSiO3 perovskite

We consider three independent methodologies for calculating thermal equation of state (EOS) of the major earth-forming mineral, orthorhombic MgSiO3 perovskite: molecular dynamics (MD), lattice dynamics (LD) and Debye model (DM). Using the most recent developments in the GULP code, we derive a new interatomic potential, which is demonstrated to be extremely robust at both high temperatures and h...

Introduction to the theory of lattice dynamics

We review the theory of lattice dynamics, starting from a simple model with two atoms in the unit cell and generalising to the standard formalism used by the scientific community today. The key component of the theory is the force between atoms, and we discuss how this can be computed from empirical or quantum mechanical models. The basic model is developed to link the amplitudes of vibrations ...

∗Lattice Perturbation Theory by Langevin Dynamics

We present here an application of the standard Langevin dynamics to the problem of perturbative expansions on the Lattice QCD. This method can be applied in the computation of the most general observables. In this work we will concentrate in particular on the computation of the perturbative terms of the 1 × 1 Wilson loop, up to fourth order. It is shown that a stochastic gauge fixing is a possi...

Lattice Dynamics of Tetracyanoethylene