Related papers: New optimization scheme to obtain interaction pote…
In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to…
Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Monte Carlo simulations are widely employed to measure the physical properties of glass-forming liquids in thermal equilibrium. Combined with local Monte Carlo moves, the Metropolis algorithm can also be used to simulate the relaxation…
The development by machine learning of models predicting materials' properties usually requires the use of a large number of consistent data for training. However, quality experimental datasets are not always available or self-consistent.…
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 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…
This paper presents a computationally efficient method for the optimal design of silica aerogel porous material systems, balancing thermal insulation performance with mechanical stability under stress concentrations. The proposed approach…
The complexity of binary droplet collisions increases for the collision of immiscible liquids with the occurrence of triple lines and thin encapsulating films. The Volume of Fluid (VOF) method is extended with an efficient interface…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
Molecular dynamics simulations are performed to examine the dynamic response of amorphous solids to oscillatory shear at finite temperatures. The data were collected from a poorly annealed binary glass, which was deformed periodically in…
The influence of repeated thermal cycling on mechanical properties, structural relaxation, and evolution of the potential energy in binary glasses is investigated using molecular dynamics simulations. We consider a binary mixture with…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
The influence of variable-amplitude loading on the potential energy and mechanical properties of amorphous materials is investigated using molecular dynamics simulations. We study a binary mixture that is either rapidly or slowly cooled…
We study a recently introduced model of one-component glass-forming liquids whose constituents interact with anisotropic potential. This system is interesting per-se and as a model of liquids like glycerol (interacting via hydrogen bonds)…
We analyse the connections between structure and dynamics in two model glass-formers, using the mutual information between an initial configuration and the ensuing dynamics to compare the predictive value of different structural…
Many modern-day applications require the development of new materials with specific properties. In particular, the design of new glass compositions is of great industrial interest. Current machine learning methods for learning the…
We propose an improved viscosity model accounting for experiments of emulsions of two immiscible liquids at arbitrary volume fractions and low shear rates. The model is based on a recursive-differential method formulated in terms of the…
A model is derived for the viscoelastic response of glasses at isothermal uniaxial deformation with small strains. A glass is treated as an ensemble of relaxing units with various activation energies for rearrangement. With reference to the…