Related papers: First-principles simulations of glass-formers

We present an approach to approximating static properties of glasses without experimental inputs rooted in the first-principles random structure sampling. In our approach, the glassy system is represented by a collection (composite) of…

We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…

This paper is an introduction to some of the main present issues in the theory of structural glasses. After recalling a few experimental facts, it gives a short account of the analogy between fragile glasses and the mean field discontinuous…

We review the approach to glasses based on the replica formalism. The replica approach presented here is a first principle's approach which aims at deriving the main glass properties from the microscopic Hamiltonian. In contrast to the old…

In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…

We propose a first principle computation of the thermodynamics of simple fragile glasses starting from the two body interatomic potential. A replica formulation translates this problem into that of a gas of interacting molecules, each…

Glasses are solid materials whose constituent atoms are arranged in a disordered manner. The transition from a liquid to a glass remains one of the most poorly understood phenomena in condensed matter physics, and still no fully microscopic…

In this talk I present some of the recent theoretical results that have been obtained on glassy systems like spin glasses or structural glasses. The physical principles at the basis of the theory are explained in a simple language (without…

First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…

We propose a first principle computation of the equilibrium thermodynamics of simple fragile glasses starting from the two body interatomic potential. A replica formulation translates this problem into that of a gas of interacting…

Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…

The microscopic understanding of the dramatic increase in viscosity of liquids when cooled towards the glass transition is a major unresolved issue in condensed matter physics. Here, we use machine learning methods to accelerate molecular…

This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction to quantum and statistical mechanics for predicting the…

We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…

In these lectures I will review the approach to glasses based on the replica formalism. Many of the physical ideas are very similar to those of older approaches. The replica approach has the advantage of describing in an unified setting…

We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…

The physics of glasses can be studied from many viewpoints, from material scientists interested in the development of new materials to statistical physicists inventing new theoretical tools to deal with disordered systems. In these lectures…

This paper presents the first-principle design approach for X-ray active optics, using the simulation-modulation cycle in place of the measurement-modulation feedback loops used in traditional active optics. Hence, the new active optics…

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…

After a brief introduction to the dynamics of supercooled liquids, we discuss some of the advantages and drawbacks of computer simulations of such systems. Subsequently we present the results of computer simulations in which the dynamics of…