Related papers: Effective interaction potential for amorphous sili…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…
We present an effective atomic interaction potential for crystalline alpha-Al2O3 generated by the program potfit. The Wolf direct, pairwise summation method with spherical truncation is used for electrostatic interactions. The…
We investigate to what extent the specific heat of amorphous silica can be calculated within the harmonic approximation. For this we use molecular dynamics computer simulations to calculate, for a simple silica model (the BKS potential),…
We propose a novel method for sampling and optimization tasks based on a stochastic interacting particle system. We explain how this method can be used for the following two goals: (i) generating approximate samples from a given target…
A variety of researchers have successfully obtained the parameters of low dimensional diffusion models using the data that comes out of atomistic simulations. This naturally raises a variety of questions about efficient estimation,…
In this article we review results of computer simulation of glasses carried out using first principles approaches, notably density functional theory. We start with a brief introduction to this method and compare the pros and cons of this…
The analysis of complex fibrous systems or materials on the micro- and nanoscale, which have a high practical relevance for many technical or biological systems, requires accurate analytical descriptions of the adhesive and repulsive forces…
In theories with spontaneous symmetry breaking, the loop expansion of the effective potential is awkward. In such theories, the exact effective potential $V(\phi_c,T)$ is real and convex (as a function of the classical field $\phi_c$), but…
While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…
This paper investigates the problem of time-harmonic acoustic scattering in an inhomogeneous medium with a complex topological structure. Specifically, the medium is anisotropic and contains several disjoint sound-soft obstacles. This model…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
The structural and dynamical properties of four silicate liquids (silica, rhyolite, a model basalt and enstatite) are evaluated by ab initio molecular dynamics simulation using the density functional theory and are compared with classical…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
Dilute or semi-dilute solutions of non-intersecting self-avoiding walk (SAW) polymer chains are mapped onto a fluid of ``soft'' particles interacting via an effective pair potential between their centers of mass. This mapping is achieved by…
In this paper we review the predictions of the replica approach on the probability distribution of the overlaps among replicas and on the sample to sample fluctuations of this probability. We stress the role of replica equivalence in…
We reproduced the simulations described in Wang et al [J. Non-Cryst. Sol., 498 (2018) 294-304] and found we could not obtain the results reported. The root cause was identified to be incorrect atom masses in the original simulation files.…
Diamond-based coatings are employed in several technological applications, for their outstanding mechanical properties, biocompatibility, and chemical stability. Of significant relevance is the interface with silicon oxide, where phenomena…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
We investigate the effective potential and scattering length of ultracold polar molecules under different shielding techniques. First, we derive the effective potential for two polar molecules in the presence of an elliptical polarization…