Related papers: First-principles simulations of glass-formers

In this paper, we present new models of germanium selenide chalcogenide glasses heavily doped with silver. The models were readily obtained with ab initio molecular dynamics and their structure agrees closely with diffraction measurements.…

Lens design uses a calculation of the lens' surfaces that permit to obtain an image from a given object. A set of general rules and laws permits to calculate the essential points of the optical system such as distances, thickness, pupils,…

We review some recent results on finite dimensional spin glasses by studying recent numerical simulations and their relationship with experiments. In particular we will show results obtained at zero and non zero temperature, focusing in the…

An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…

Understanding the structure and dynamics of liquids is pivotal for the study of larger spatiotemporal processes, especially in glass-forming materials at low temperatures. Density scaling, observed in many molecular systems through…

The expression of the free energy density of a classical crystalline system as a gradient expansion in terms of a set of order parameters is developed using classical density functional theory. The goal here is to extend and complete an…

We report an ab-initio simulation of liquid Indium in a wide range of pressures and temperatures. We calculate equation of state, thermal expansion and compressibility coefficients. The structure of the system is analyzed by radial…

Electromechanics in fluids describes the response of the number density to electric fields, and thus provides a powerful means by which to control the behavior of liquids. While continuum approaches have proven successful in describing…

We provide an overview of the different types of computational techniques developed over the years to study supercooled liquids, glassy materials and the physics of the glass transition. We organise these numerical strategies into four…

Glass formation is one of the most interesting phenomena in the condensed matter field. Considerable effort has gone into understanding and predicting the glass formability. However, the previous prediction requires the glass first made…

Establishing reliable and interpretable structure-property relationships in glasses is a longstanding challenge in condensed matter physics. While modern data-driven machine learning techniques have proven highly effective in establishing…

A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…

First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…

As a guideline for experimental tests of the ideal glass transition (Random Pinning Glass Transition, RPGT) that shall be induced in a system by randomly pinning particles, we performed first-principle computations within the Hypernetted…

Glasses show vibrational properties that are markedly different to those of crystals which are known as phonons. For example, excess low-frequency modes (the so-called boson peak), vibrational localization, and strong scattering of phonons…

How do we enable AI systems to efficiently learn in the real-world? First-principles models are widely used to simulate natural systems, but often fail to capture real-world complexity due to simplifying assumptions. In contrast, deep…

The analytical model of a glass-forming system is formulated within the formalism analogous to gauge theory constructions in quantum field theory. This work explores the scope of the proposed approach and investigates the equilibrium…

The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…

Review paper on computer simulations of the structure of amorphous silica.

First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these first-principles data widen the range of accessible…