Related papers: First-principles simulations of glass-formers
Recent advances in computational glass physics enable the study of computer glasses featuring a very wide range of mechanical and kinetic stabilities. The current literature, however, lacks a comprehensive data set against which different…
A comprehensive microscopic dynamical theory is presented for the description of quantum fluids as they transform into glasses. The theory is based on a quantum extension of mode-coupling theory. Novel effects are predicted, such as…
The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
Understanding and predicting the properties of solid-state materials from first-principles has been a great challenge for decades. Owing to the recent advances in quantum technologies, quantum computations offer a promising way to achieve…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
First-principle modeling of dense hydrogen is crucial in materials and planetary sciences. Despite its apparent simplicity, predicting the ionic and electronic structure of hydrogen is a formidable challenge, and it is connected with the…
Glass-forming liquids have been extensively studied in recent decades, but there is still no theory that fully describes these systems, and the diversity of treatments is in itself a barrier to understanding. Here we introduce a new simple…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in achieving computational convergence with respect to length and/or…
In this talk I will review some of the recent applications of the replica theory to glasses. I will firstly describe the basic assumptions and I will show that they can be considered as a precise reformulations of old ideas. The relation of…
This key-issues review is a plea for a new focus on simpler and more realistic models of glass-forming fluids. It seems to me that we have too often been led astray by sophisticated mathematical models that beautifully capture some of the…
As the computer vision matures into a systems science and engineering discipline, there is a trend in leveraging latest advances in computer graphics simulations for performance evaluation, learning, and inference. However, there is an open…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
We develop a non-perturbative approach to simulating scattering on classical and quantum computers, in which the initial and final states contain a fixed number of composite particles. The construction is designed to mimic a particle…
This paper outlines how modern first-principle calculations can adequately address the needs for ever higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, and pioneer the fundamental…
It is plausible that the dark matter particles have non-gravitational interactions among themselves. If such self interactions are large enough, they could leave an imprint on the morphology of galaxies. These effects can be studied with…
This paper gives an introduction and brief overview of some of our recent work on the equilibrium thermodynamics of glasses. We have focused onto first principle computations in simple fragile glasses, starting from the two body interatomic…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
In visual cognition, illusions help elucidate certain intriguing latent perceptual functions of the human vision system, and their proper mathematical modeling and computational simulation are therefore deeply beneficial to both biological…