Ordered structures formed by ultrasoft, anisometric particles

Abstract

In this thesis a classical density functional theory approach was implemented in order to describe the formation of ordered structures of ultrasoft, anisometric particles. Using a mean-field ansatz for the functional, the single-particle density, which is assumed to be periodic and to be defined within a single unit cell, is obtained in an unrestricted optimization of this functional with respect to the density profile. For the optimization, a preconditioned conjugate gradient algorithm was implemented, which allows for a simultaneous minimization of the free energy with respect to the density profile and the lattice vectors. This numerical approach was used to study the impact of anisometry on the thermodynamic properties and the structures of an ultrasoft model system.