Related papers: Theory for structure and bulk-modulus determinatio…

Self-assembly in natural and synthetic molecular systems can create complex aggregates or materials whose properties and functionality rises from their internal structure and molecular arrangement. The key microscopic features that control…

The availability of big data in materials science offers new routes for analyzing materials properties and functions and achieving scientific understanding. Finding structure in these data that is not directly visible by standard tools and…

The efforts associated with parametrization of continuum-based models for crystal plasticity are a significant obstacle for the routine use of these models in materials science and engineering. While phenomenological constitutive…

Ubiquitous van der Waals (vdW) interactions play a subtle yet crucial role in determining the precise atomic arrangements in solids, particularly in molecular crystals where these weak forces are the primary link between constituent…

For classical discrete systems on periodic lattice under constant composition x, we derive explicit expression of any-order moments for configurational density of states (CDOS). The derived expression clarifies that any-order moments can…

We discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis…

A theoretical study of the structure formation observed very recently [Phys. Rev. Lett. 90, 128303 (2003)] in binary colloids is presented. In our model solely the dipole-dipole interaction of the particles is considered,…

After introducing some motivations for this survey, we describe a formalism to parametrize a wide class of algebraic structures occurring naturally in various problems of topology, geometry and mathematical physics. This allows us to define…

The overall goal of this thesis is to investigate the connection between the dynamics and structure of molecular glass formers, by testing different scaling laws for both. The inspiration for this work is the Isomorph theory because it…

We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…

In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…

Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…

In this supplemental document we explain the details of our ab initio density functional theory calculations and crystal structure searches performed in CaF2 under pressure. Also we report the computed P-dependence of the formation energy…

Using methods of kinetic theory and liquid state theory we propose a description of the non-equilibrium behavior of molecular fluids which takes into account their microscopic structure and thermodynamic properties. The present work…

An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation…

Molecular and polymeric crystals show a wide range of functional properties that arise from the interplay between the atomic-scale structure of their constituent molecules and the organization of these molecules within the crystal lattice…

We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…

Nanoporous materials are characterized by their complex porous morphology illustrated by the presence of a solid network and voids. The fraction of these voids is characterized by the porosity of the structure, which influences the bulk…

A common approach to study nucleation rates is the estimation of free-energy barriers. This usually requires knowledge about the shape of the forming droplet, a task that becomes notoriously difficult in macromolecular setups starting with…

Numerical calculation of modes in dispersive and absorptive systems is performed using the finite element method. The dispersion is tackled in the frame of an extension of Maxwell's equations where auxiliary fields are added to the…